Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials
Bigun, Inna; Steinberg, Simon; Smetana, Volodymyr; Mudryk, Yaroslav; Kalychak, Yaroslav; Havela, Ladislav; Pecharsky, Vitalij; Mudring, Anja-Verena; Chemistry of Materials  (2017) –; doi:10.1021/acs.chemmater.6b04782

data_4002712
_publ_section_title
;
 Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the
 Design Capability of First-Principles-Based Methods on the Multifaceted
 Magnetic Materials
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.6b04782
_journal_year                    2017
_chemical_formula_sum            'Au5.01 Eu In0.99'
_chemical_formula_weight         1252.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1740(3)
_cell_length_b                   7.1740(3)
_cell_length_c                   5.4425(3)
_cell_measurement_reflns_used    517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4905
_cell_measurement_theta_min      4.701
_cell_volume                     280.11(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.703
_diffrn_reflns_theta_min         4.017
_exptl_absorpt_coefficient_mu    145.544
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4243
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABAS, R. H. Blessing, Acta Crystallogr. A 1995, 51, 33.
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    14.850
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1015
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.595
_refine_diff_density_min         -2.136
_refine_diff_density_rms         0.611
_refine_ls_extinction_coef       0.00158(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+4.0468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                146
_reflns_number_total             161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b04782_si_003.cif
_cod_data_source_block           EuAu5In
_cod_original_cell_volume        280.11(3)
_cod_database_code               4002712