The material described by PrCuAl crystallizes in the hexagonal P-62m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to six equivalent Cu(1) and three equivalent Al(1) atoms. In the second Pr site, Pr(2) is bonded in a distorted q6 geometry to three equivalent Cu(1) and six equivalent Al(1) atoms. Cu(1) is bonded to one Pr(2) and four equivalent Pr(1) atoms to form a mixture of edge and corner-sharing CuPr5 square pyramids. Al(1) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   4.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   218.985
_cell_formula_units_Z   3
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
  Pr  Pr0  1  0.333  0.667  0.500  1.0
  Pr  Pr1  1  0.667  0.333  0.500  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.218  0.000  0.500  1.0
  Al  Al4  1  0.000  0.218  0.500  1.0
  Al  Al5  1  0.782  0.782  0.500  1.0
  Cu  Cu6  1  0.567  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.567  0.000  1.0
  Cu  Cu8  1  0.433  0.433  0.000  1.0
[/CIF]
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The material described by PrCuAl crystallizes in the hexagonal P-62m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to six equivalent Cu(1) and three equivalent Al(1) atoms. In the second Pr site, Pr(2) is bonded in a distorted q6 geometry to three equivalent Cu(1) and six equivalent Al(1) atoms. Cu(1) is bonded to one Pr(2) and four equivalent Pr(1) atoms to form a mixture of edge and corner-sharing CuPr5 square pyramids. Al(1) is bonded in a 6-coordinate geometry to two equivalent Pr(1), two equivalent Pr(2), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   4.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   218.985
_cell_formula_units_Z   3
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
  Pr  Pr0  1  0.333  0.667  0.500  1.0
  Pr  Pr1  1  0.667  0.333  0.500  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Al  Al3  1  0.218  0.000  0.500  1.0
  Al  Al4  1  0.000  0.218  0.500  1.0
  Al  Al5  1  0.782  0.782  0.500  1.0
  Cu  Cu6  1  0.567  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.567  0.000  1.0
  Cu  Cu8  1  0.433  0.433  0.000  1.0
[/CIF]
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