Enhancement of average thermoelectric figure of merit by increasing the grain-size of Mg3.2Sb1.5Bi0.49Te0.01
Kanno, Tsutomu; Tamaki, Hiromasa; Sato, Hiroki K.; Kang, Stephen Dongmin; Ohno, Saneyuki; Imasato, Kazuki; Kuo, Jimmy Jiahong; Snyder, G. Jeffrey; Miyazaki, Yuzuru; Applied Physics Letters 112 (2018) 033903–; doi:10.1063/1.5016488

data_1550780
_publ_contact_author_address     ' ?'
_publ_section_title
;
 Enhancement of average thermoelectric figure of merit by increasing the
 grain-size of Mg3.2Sb1.5Bi0.49Te0.01
;
_publ_section_title_footnote     ' ?'
_journal_coeditor_notes          ' ?'
_journal_issue                   3
_journal_name_full               'Applied Physics Letters'
_journal_page_first              033903
_journal_paper_doi               10.1063/1.5016488
_journal_techeditor_notes        ' ?'
_journal_volume                  112
_journal_year                    2018
_chemical_formula_sum            'Bi0.49 Mg3 Sb1.5 Te0.01'
_chemical_formula_weight         359.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_author_name               'Kanno, Tsutomu'
_audit_creation_date             2019-03-26T19:13
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2019-03-26T19:13  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.58315(8)
_cell_length_b                   4.58315(8)
_cell_length_c                   7.27280(8)
_cell_volume                     132.300(4)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295
_diffrn_radiation_polarisn_ratio 0.9900
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.41454
_exptl_crystal_density_diffrn    4.5086
_pd_block_id
2019-03-26T19:13|11bmb_0691|KannoTsutomu|APS11BM
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.00100
_pd_meas_2theta_range_max        49.99654
_pd_meas_2theta_range_min        0.50000
_pd_meas_number_of_points        49575
_pd_phase_name                   Mg3Sb1.5Bi0.49Te0.01
_pd_proc_info_datetime           2019-03-26T19:13
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 12 terms:
    98.88(30), -47.1(9), -112.4(26), 513(9), 33(10), -1697(23), 
    1094(8), 1654(11), -1871(9), -138(24), 863(10), -326(20), 
  Background peak parameters: pos, int, sig, gam:
    5.376, 174161.832, 5699.489, 0.000, 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.163, -0.126, 0.063, 0.000, 0.000, 0.002, 
  Crystallite size in microns with "uniaxial" model:
  anisotropic axis is [0, 0, 1]
  parameters: equatorial size, axial size, G/L mix
    0.81(16), 0.208(11), 1.000, 
  Microstrain, "generalized" model (10^6^ * delta Q/Q)
  parameters: S400, S004, S202, G/L mix
    2.817349322e6, 81377.947, 1.044788188e6, 0.672(4), 

;
_pd_proc_ls_prof_R_factor        0.05546
_pd_proc_ls_prof_wR_expected     0.06308
_pd_proc_ls_prof_wR_factor       0.07137
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_R_Fsqd_factor         0.02909
_refine_ls_wR_factor_obs         0.07137
_reflns_d_resolution_high        0.606
_reflns_d_resolution_low         7.273
_reflns_limit_h_max              0
_reflns_limit_h_min              0
_reflns_limit_k_max              0
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              12
_reflns_number_total             273
_cod_data_source_file            11bmb_0691.cif
_cod_data_source_block           11bmb_0691
_cod_depositor_comments
'Chemical formula was corrected according to the convention.'
_cod_original_cell_volume        132.3003(26)
_cod_original_formula_sum        'Mg3 Sb1.5 Bi0.49 Te0.01'
_cod_database_code               1550780
_refine_ls_r_f_factor            0.01749
_gsas_proc_ls_prof_r_b_factor    0.05257
_gsas_proc_ls_prof_wr_b_factor   0.06775