The crystal structure described by Fe2VAl crystallizes in the cubic F-43m space group. V(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(2), six equivalent Fe(1), and four equivalent Al(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent V(1), four equivalent Fe(2), and four equivalent Al(1) atoms. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Al(1) atoms. Al(1) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_AlVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.137
_cell_length_b   4.137
_cell_length_c   4.137
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   50.067
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.250  0.250  0.250  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Fe2VAl crystallizes in the cubic F-43m space group. V(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(2), six equivalent Fe(1), and four equivalent Al(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent V(1), four equivalent Fe(2), and four equivalent Al(1) atoms. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Al(1) atoms. Al(1) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_AlVFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.137
_cell_length_b   4.137
_cell_length_c   4.137
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   50.067
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.750  0.750  0.750  1.0
  Fe  Fe2  1  0.250  0.250  0.250  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
[/CIF]
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