The compound described by HfAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Al(2), and nine equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form a mixture of edge, face, and corner-sharing AlHf6Al6 cuboctahedra. In the second Al site, Al(1) is bonded to six equivalent Hf(1), two equivalent Al(2), and four equivalent Al(1) atoms to form a mixture of edge, face, and corner-sharing AlHf6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_HfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.221
_cell_length_c   8.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.367
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.333  0.667  0.435  1.0
  Hf  Hf1  1  0.667  0.333  0.935  1.0
  Hf  Hf2  1  0.667  0.333  0.565  1.0
  Hf  Hf3  1  0.333  0.667  0.065  1.0
  Al  Al4  1  0.171  0.341  0.750  1.0
  Al  Al5  1  0.829  0.171  0.250  1.0
  Al  Al6  1  0.341  0.171  0.250  1.0
  Al  Al7  1  0.659  0.829  0.750  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  Al  Al10  1  0.829  0.659  0.250  1.0
  Al  Al11  1  0.171  0.829  0.750  1.0
[/CIF]
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The compound described by HfAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Hf(1) is bonded in a 16-coordinate geometry to four equivalent Hf(1), three equivalent Al(2), and nine equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded to six equivalent Hf(1) and six equivalent Al(1) atoms to form a mixture of edge, face, and corner-sharing AlHf6Al6 cuboctahedra. In the second Al site, Al(1) is bonded to six equivalent Hf(1), two equivalent Al(2), and four equivalent Al(1) atoms to form a mixture of edge, face, and corner-sharing AlHf6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_HfAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.221
_cell_length_c   8.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.367
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.333  0.667  0.435  1.0
  Hf  Hf1  1  0.667  0.333  0.935  1.0
  Hf  Hf2  1  0.667  0.333  0.565  1.0
  Hf  Hf3  1  0.333  0.667  0.065  1.0
  Al  Al4  1  0.171  0.341  0.750  1.0
  Al  Al5  1  0.829  0.171  0.250  1.0
  Al  Al6  1  0.341  0.171  0.250  1.0
  Al  Al7  1  0.659  0.829  0.750  1.0
  Al  Al8  1  0.000  0.000  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  Al  Al10  1  0.829  0.659  0.250  1.0
  Al  Al11  1  0.171  0.829  0.750  1.0
[/CIF]
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