The material described by ZrAgB is half-Heusler structured and crystallizes in the cubic F-43m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent B(1) atoms. Ag(1) is bonded to four equivalent Zr(1) atoms to form AgZr4 tetrahedra that share corners with four equivalent B(1)Zr4 tetrahedra, corners with twelve equivalent Ag(1)Zr4 tetrahedra, and edges with six equivalent B(1)Zr4 tetrahedra. B(1) is bonded to four equivalent Zr(1) atoms to form BZr4 tetrahedra that share corners with four equivalent Ag(1)Zr4 tetrahedra, corners with twelve equivalent B(1)Zr4 tetrahedra, and edges with six equivalent Ag(1)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_ZrAgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.315
_cell_length_b   4.315
_cell_length_c   4.315
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   56.800
_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
  Zr  Zr0  1  0.750  0.750  0.750  1.0
  Ag  Ag1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by ZrAgB is half-Heusler structured and crystallizes in the cubic F-43m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent Ag(1) and four equivalent B(1) atoms. Ag(1) is bonded to four equivalent Zr(1) atoms to form AgZr4 tetrahedra that share corners with four equivalent B(1)Zr4 tetrahedra, corners with twelve equivalent Ag(1)Zr4 tetrahedra, and edges with six equivalent B(1)Zr4 tetrahedra. B(1) is bonded to four equivalent Zr(1) atoms to form BZr4 tetrahedra that share corners with four equivalent Ag(1)Zr4 tetrahedra, corners with twelve equivalent B(1)Zr4 tetrahedra, and edges with six equivalent Ag(1)Zr4 tetrahedra. is represented by the CIF card [CIF]
data_ZrAgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.315
_cell_length_b   4.315
_cell_length_c   4.315
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   56.800
_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
  Zr  Zr0  1  0.750  0.750  0.750  1.0
  Ag  Ag1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.500  0.500  0.500  1.0
[/CIF]
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