LMucko/crystallography-open-database huggingface dataset:
Erik Rakovský; To be published  () –; doi:

data_3000572
_journal_name_full               'To be published'
_chemical_formula_sum            'C24 H18 Br2 Cl Fe N2 O4'
_chemical_name_systematic
bis[4-bromo-2-(((furan-2-yl-methyl)imino)methyl)phenol]-chlorido-iron(III)
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.009(3)
_cell_angle_gamma                90
_cell_length_a                   27.9789(12)
_cell_length_b                   7.6508(4)
_cell_length_c                   11.3466(5)
_cell_measurement_temperature    100
_cell_volume                     2375.71(19)
_diffrn_ambient_temperature      100
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0946
_cod_database_code               3000572
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000573
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C20 H24 N2 O6'
_chemical_name_systematic
;
4-((4'-nitro-[1,1' biphenyl]-4-yl)oxy)butanoic acid 
N,N-dimethylacetamide (NO2-Bi-3-S-DMAc)
;
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.08(2)
_cell_angle_gamma                90
_cell_length_a                   11.265(3)
_cell_length_b                   6.999(2)
_cell_length_c                   13.202(4)
_cell_measurement_temperature    293(2)
_cell_volume                     989.5(5)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0973
_cod_database_code               3000573
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000574
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C16 H13 N O3'
_chemical_name_systematic
;
methyl 2-((4'-cyano-[1,1' biphenyl]-4-yl)oxy)ethanate 
(CN-Bi-1-S-M)
;
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.850(5)
_cell_angle_gamma                90
_cell_length_a                   10.775(2)
_cell_length_b                   8.291(2)
_cell_length_c                   15.753(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1360.3(5)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1156
_cod_database_code               3000574
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000575
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C22 H28 N2 O6'
_chemical_name_systematic
;
6-((4'-nitro-[1,1' biphenyl]-4-yl)oxy)hexanoic acid 
N,N-dimethylacetamide (NO2-Bi-5-S-DMAc)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.90(3)
_cell_angle_beta                 105.11(3)
_cell_angle_gamma                97.65(3)
_cell_length_a                   8.289(4)
_cell_length_b                   9.221(4)
_cell_length_c                   14.824(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1082.6(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1889
_cod_database_code               3000575
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000576
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C36 H38 N2 O10'
_chemical_name_systematic
;
6-((4'-nitro-[1,1' biphenyl]-4-yl)oxy)hexanoic acid (NO2-Bi-5-S)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                77.36(4)
_cell_angle_beta                 79.82(4)
_cell_angle_gamma                74.59(4)
_cell_length_a                   8.407(5)
_cell_length_b                   12.100(6)
_cell_length_c                   17.651(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1675.6(16)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1910
_cod_database_code               3000576
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000577
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C16 H15 N O5'
_chemical_name_systematic
;
4-((4'-nitro-[1,1'- biphenyl]-4-yl)oxy)butanoic acid (NO2-Bi-3S)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.24(2)
_cell_angle_beta                 110.67(2)
_cell_angle_gamma                92.76(2)
_cell_length_a                   9.931(3)
_cell_length_b                   11.924(3)
_cell_length_c                   13.344(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1417.1(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0999
_cod_database_code               3000577
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000578
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C24 H30 N2 O10'
_chemical_name_systematic
;
6-(4-nitrophenoxy)hexanoic acid  (NO2-Ph-5-S) 
;
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.745(1)
_cell_length_b                   14.380(2)
_cell_length_c                   26.310(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5200.3(10)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1200
_cod_database_code               3000578
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000579
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C8 H9 N O3'
_chemical_name_systematic
;
  1-ethoxy-4-nitrobenzene (NO2-Ph-1)
;
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.79(3)
_cell_angle_gamma                90
_cell_length_a                   7.498(5)
_cell_length_b                   11.813(4)
_cell_length_c                   9.564(7)
_cell_measurement_temperature    290(2)
_cell_volume                     815.2(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1116
_cod_database_code               3000579
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000580
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C20 H23 N O5'
_chemical_name_systematic
;
ethyl 6-((4'-nitro-[1,1'biphenyl]-4-yl)oxy)hexanoate
;
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.54(5)
_cell_angle_gamma                90
_cell_length_a                   16.695(17)
_cell_length_b                   5.238(2)
_cell_length_c                   22.31(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1850(3)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2167
_cod_database_code               3000580
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000581
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C18 H20 N2 O6'
_chemical_name_systematic
;
2-((4'-nitro-[1,1'  biphenyl]-4-yl)oxy)ethanic acid 
N,N-dimethylacetamide (NO2-Bi-1-S-DMAc)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                109.41(2)
_cell_angle_beta                 91.64(2)
_cell_angle_gamma                96.26(2)
_cell_length_a                   5.936(2)
_cell_length_b                   11.423(3)
_cell_length_c                   14.004(3)
_cell_measurement_temperature    293(2)
_cell_volume                     888.1(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_cod_database_code               3000581
_cod_hold_until_date             2025-06-19
_cod_depositor_requested_release_date 2025-06-19
Zugenmaier; To be published in Crystals  () –; doi:

data_3000582
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C8 H6.5 N O5'
_chemical_name_systematic
;
2-(4-nitrophenoxy)acetic acid (NO2-Ph-1S)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                71.470(10)
_cell_angle_beta                 88.693(8)
_cell_angle_gamma                84.087(9)
_cell_length_a                   6.9682(9)
_cell_length_b                   7.6771(9)
_cell_length_c                   8.3131(9)
_cell_measurement_temperature    293(2)
_cell_volume                     419.39(9)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1217
_cod_database_code               3000582
_cod_hold_until_date             2025-06-21
_cod_depositor_requested_release_date 2025-06-21
Zugenmaier; To be published in Crystals  () –; doi:

data_3000583
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C38 H42 N2 O10'
_chemical_name_systematic
;
ethyl 5-((4'-nitro-[1,1' biphenyl]-4-yl)oxy)pentanoate 
(NO2-Bi-4-S-E) 
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                83.21(5)
_cell_angle_beta                 86.70(4)
_cell_angle_gamma                88.59(4)
_cell_length_a                   7.458(5)
_cell_length_b                   10.646(8)
_cell_length_c                   22.370(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1760.5(19)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_R_factor_all          0.2067
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.2029
_cod_database_code               3000583
_cod_hold_until_date             2025-06-21
_cod_depositor_requested_release_date 2025-06-21
Impact of coordinated nitrogen atoms on the electrocatalytic water oxidation properties of copper complexes with pentadentate ligands
Qi, Zhichao; Hu, Jinlin; Ruan, Zhijun; Chen, Yanmei; Qu, Yanbo; Liang, Xiangming; Lin, Junqi; New Journal of Chemistry 49 (2025) 1451–1458; doi:10.1039/D4NJ03482A

data_7063605
_publ_section_title
;
 Impact of coordinated nitrogen atoms on the electrocatalytic water
 oxidation properties of copper complexes with pentadentate ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1451
_journal_page_last               1458
_journal_paper_doi               10.1039/D4NJ03482A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C16 H23 Cl2 Cu N5 O8'
_chemical_formula_weight         547.830
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2021-10-06
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   14.9870(3)
_cell_length_b                   9.9557(3)
_cell_length_c                   29.6358(7)
_cell_volume                     4421.84(19)
_refine_ls_R_factor_all          0.104
_cod_data_source_file            d4nj03482a2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7063604--7063605.cif.'
_cod_original_cell_volume        4421.8(2)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               7063605
A narrow band blue phosphor NaBa<sub>4</sub>Al<sub>2</sub>B<sub>8</sub>O<sub>18</sub>Cl<sub>3</sub>:Eu<sup>2+</sup> for white light emitting diodes.
Pan, Boyu; Wang, Yao; Xu, Bing; Wang, Kangkang; Zhang, Liang; He, Zhixian; Zhang, Shengnan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2561–2573; doi:10.1039/d4dt02858a

data_7717760
_publ_section_title
;
 A narrow band blue phosphor
 NaBa<sub>4</sub>Al<sub>2</sub>B<sub>8</sub>O<sub>18</sub>Cl<sub>3</sub>:Eu<sup>2+</sup>
 for white light emitting diodes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2561
_journal_page_last               2573
_journal_paper_doi               10.1039/d4dt02858a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Al2 B8 Ba4 Cl3 Na O18'
_chemical_formula_weight         1107.140
_space_group_IT_number           102
_space_group_name_Hall           'P 4n -2n'
_space_group_name_H-M_alt        'P 42 n m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      102
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_audit_creation_date             2023-11-06
_audit_creation_method           SHELXL-97
_audit_update_record             2023-11-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.0480(16)
_cell_length_b                   12.048(2)
_cell_length_c                   6.8165(11)
_cell_volume                     989.4(3)
_database_code_COD               4329477
_exptl_crystal_density_meas      3.700
_refine_ls_R_factor_all          0.060
_cod_data_source_file            d4dt02858a1.cif
_cod_data_source_block           4329477
_cod_depositor_comments          'Adding full bibliography for 7717760.cif.'
_cod_original_sg_symbol_Hall     P_4n_-2n
_cod_database_code               7717760
Three- and two-dimensional melting metal cyanidos coexisting in a single particle
Yuudai Iwai; Kimura Saaya; Manabu Nakaya; Takanori Nakane; Akihiro Kawamoto; Genji Kurisu; Yuta Tsuji; Kenji Hirai; Koji Kimoto; Ovidiu Cretu; Fumitaka Takeiri; Kunihisa Sugimoto; Benjamin Le Ouay; Masaaki Ohba; Ryo Ohtani; To be published  () –; doi:

data_3000584
_publ_section_title
;
 Three- and two-dimensional melting metal cyanidos coexisting in a single
 particle
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C6 Cd Cu3 K N6'
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_length_a                   6.7783(18)
_cell_length_b                   6.7783(18)
_cell_length_c                   8.005(2)
_cell_measurement_temperature    79
_cell_volume                     318.52(14)
_diffrn_ambient_temperature      79
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   2.0514
_refine_ls_R_factor_all          0.2200
_refine_ls_wR_factor_gt          0.5059
_cod_database_code               3000584
_cod_hold_until_date             2025-07-16
_cod_depositor_requested_release_date 2025-07-16
Three- and two-dimensional melting metal cyanidos coexisting in a single particle
Yuudai Iwai; Kimura Saaya; Manabu Nakaya; Takanori Nakane; Akihiro Kawamoto; Genji Kurisu; Yuta Tsuji; Kenji Hirai; Koji Kimoto; Ovidiu Cretu; Fumitaka Takeiri; Kunihisa Sugimoto; Benjamin Le Ouay; Masaaki Ohba; Ryo Ohtani; To be published  () –; doi:

data_3000585
_publ_section_title
;
 Three- and two-dimensional melting metal cyanidos coexisting in a single
 particle
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C5 Cu3 K2 N5'
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.734(10)
_cell_angle_gamma                90.0
_cell_length_a                   17.355(2)
_cell_length_b                   7.9507(7)
_cell_length_c                   7.6950(8)
_cell_measurement_temperature    79
_cell_volume                     1061.78(19)
_diffrn_ambient_temperature      79
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_R_factor_all          0.1699
_refine_ls_wR_factor_gt          0.3834
_cod_database_code               3000585
_cod_hold_until_date             2025-07-16
_cod_depositor_requested_release_date 2025-07-16
Study of 2D layered nickel pyrophosphate using 3D Bode mapping and stability forecasting for supercapacitors
Patil, Satyajeet S.; Patil, Akhilesh P.; Redekar, Rahul S.; Pawar, Shweta M.; Tarwal, Nilesh L.; Patil, Pramod S.; Colloids and Surfaces A: Physicochemical and Engineering 707 (2025) 135829–; doi:10.1016/j.colsurfa.2024.135829

data_1573719
_publ_section_title
;
 Study of 2D layered nickel pyrophosphate using 3D Bode mapping and
 stability forecasting for supercapacitors
;
_journal_name_full
'Colloids and Surfaces A: Physicochemical and Engineering'
_journal_page_first              135829
_journal_paper_doi               10.1016/j.colsurfa.2024.135829
_journal_volume                  707
_journal_year                    2025
_chemical_formula_structural     Ni2P2O7
_chemical_formula_sum            'Ni2 O7 P2'
_chemical_name_common            Ni2P2O7
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc (1/2*x,y,-1/2*x+z)'
_space_group_name_H-M_alt        'P 1 21/c 1 (2*a+c,b,c)'
_cell_angle_alpha                90.000000
_cell_angle_beta                 104.959686
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   13.146361
_cell_length_b                   8.262589
_cell_length_c                   8.977835
_cell_volume                     942.147
_cod_data_source_file            Ni2P2O7.cif
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        '942.148( 0.172)'
_cod_original_sg_symbol_Hall     'B 21/c'
_cod_original_sg_symbol_H-M      'B 1 21/c 1'
_cod_database_code               1573719
A first-principles investigation of the structural, optoelectronic, elastic and thermal properties of the p-type half-metallic ferromagnetic perovskites BaFeX3 (X = Cl, Br, I)
Farhan Noor; Physica Scripta 99 (2024) 125962–; doi:

data_1573720
_publ_author_name                'Farhan Noor'
_publ_section_title
;
 A first-principles investigation of the structural, optoelectronic,
 elastic and thermal properties of the p-type half-metallic ferromagnetic
 perovskites BaFeX3 (X = Cl, Br, I)
;
_journal_name_full               'Physica Scripta'
_journal_page_first              125962
_journal_volume                  99
_journal_year                    2024
_chemical_formula_sum            'Ba2 Cl6 Fe2'
_chemical_formula_weight         599.06
_chemical_name_common            'New structure'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            1
_cell_length_a                   6.815580
_cell_length_b                   6.815580
_cell_length_c                   5.365548
_cell_volume                     215.849
_exptl_crystal_density_diffrn    4.61
_cod_data_source_file            BaFeCl.cif
_cod_data_source_block           new_structure
_cod_original_cell_volume        215.849185
_cod_original_formula_sum        Ba2Fe2Cl6
_cod_database_code               1573720