data_1501463
_publ_section_title
;
 Assessment of a low-cost protocol for an ab initio based prediction of
 the mixing enthalpy at elevated temperatures: The Fe-Mo system
;
_journal_issue                   18
_journal_name_full               'Physical Review B'
_journal_page_first              184201
_journal_paper_doi               10.1103/PhysRevB.83.184201
_journal_volume                  83
_journal_year                    2011
_chemical_formula_sum            'Fe7 Mo6'
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.7402
_cell_length_b                   4.7402
_cell_length_c                   26.0028
_cell_volume                     505.992
_[local]_cod_data_source_file    mu_COD.cif
_[local]_cod_data_source_block   mu-phase_Fe7Mo6\par
_cod_depositor_comments
;
 This is a density functional theory prediction for the ground state
 structure of Fe7Mo6 (mu-phase of the Fe-Mo system).

 Stefaan Cottenier
 2011-05-06 14:48
;
_cod_database_code               1501463
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 3a 0.0000000 0.0000000 0.0000000 1
Fe2 Fe 18h 0.3322470 0.1661235 0.2567500 1
Mo3 Mo 6c 0.0000000 0.0000000 0.1664500 1
Mo4 Mo 6c 0.0000000 0.0000000 0.3483700 1
Mo5 Mo 6c 0.0000000 0.0000000 0.4512800 1
