The material described by MgCuS is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Cu(1) and four equivalent S(1) atoms. Cu(1) is bonded to four equivalent Mg(1) and six equivalent S(1) atoms to form distorted CuMg4S6 tetrahedra that share corners with four equivalent S(1)Mg4Cu6 tetrahedra, corners with six equivalent Cu(1)Mg4S6 tetrahedra, edges with six equivalent S(1)Mg4Cu6 tetrahedra, and faces with twelve equivalent Cu(1)Mg4S6 tetrahedra. S(1) is bonded to four equivalent Mg(1) and six equivalent Cu(1) atoms to form distorted SMg4Cu6 tetrahedra that share corners with four equivalent Cu(1)Mg4S6 tetrahedra, corners with six equivalent S(1)Mg4Cu6 tetrahedra, edges with six equivalent Cu(1)Mg4S6 tetrahedra, and faces with twelve equivalent S(1)Mg4Cu6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.262
_cell_length_b   4.262
_cell_length_c   4.262
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   54.743
_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
  Mg  Mg0  1  0.250  0.250  0.250  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by MgCuS is half-Heusler structured and crystallizes in the cubic F-43m space group. Mg(1) is bonded in a body-centered cubic geometry to four equivalent Cu(1) and four equivalent S(1) atoms. Cu(1) is bonded to four equivalent Mg(1) and six equivalent S(1) atoms to form distorted CuMg4S6 tetrahedra that share corners with four equivalent S(1)Mg4Cu6 tetrahedra, corners with six equivalent Cu(1)Mg4S6 tetrahedra, edges with six equivalent S(1)Mg4Cu6 tetrahedra, and faces with twelve equivalent Cu(1)Mg4S6 tetrahedra. S(1) is bonded to four equivalent Mg(1) and six equivalent Cu(1) atoms to form distorted SMg4Cu6 tetrahedra that share corners with four equivalent Cu(1)Mg4S6 tetrahedra, corners with six equivalent S(1)Mg4Cu6 tetrahedra, edges with six equivalent Cu(1)Mg4S6 tetrahedra, and faces with twelve equivalent S(1)Mg4Cu6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.262
_cell_length_b   4.262
_cell_length_c   4.262
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   54.743
_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
  Mg  Mg0  1  0.250  0.250  0.250  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.500  0.500  0.500  1.0
[/CIF]
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