The material described by MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), three equivalent Al(1), and nine equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Mg(1) and six equivalent Al(2) atoms to form a mixture of edge, corner, and face-sharing AlMg6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Mg(1), two equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of edge, corner, and face-sharing AlMg6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   8.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.036
_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
  Mg  Mg0  1  0.667  0.333  0.937  1.0
  Mg  Mg1  1  0.333  0.667  0.437  1.0
  Mg  Mg2  1  0.333  0.667  0.063  1.0
  Mg  Mg3  1  0.667  0.333  0.563  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  Al  Al6  1  0.829  0.171  0.250  1.0
  Al  Al7  1  0.171  0.343  0.750  1.0
  Al  Al8  1  0.657  0.829  0.750  1.0
  Al  Al9  1  0.343  0.171  0.250  1.0
  Al  Al10  1  0.829  0.657  0.250  1.0
  Al  Al11  1  0.171  0.829  0.750  1.0
[/CIF]
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The material described by MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded in a 16-coordinate geometry to four equivalent Mg(1), three equivalent Al(1), and nine equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent Mg(1) and six equivalent Al(2) atoms to form a mixture of edge, corner, and face-sharing AlMg6Al6 cuboctahedra. In the second Al site, Al(2) is bonded to six equivalent Mg(1), two equivalent Al(1), and four equivalent Al(2) atoms to form a mixture of edge, corner, and face-sharing AlMg6Al6 cuboctahedra. is represented by the CIF card [CIF]
data_MgAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.440
_cell_length_c   8.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.036
_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
  Mg  Mg0  1  0.667  0.333  0.937  1.0
  Mg  Mg1  1  0.333  0.667  0.437  1.0
  Mg  Mg2  1  0.333  0.667  0.063  1.0
  Mg  Mg3  1  0.667  0.333  0.563  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Al  Al5  1  0.000  0.000  0.500  1.0
  Al  Al6  1  0.829  0.171  0.250  1.0
  Al  Al7  1  0.171  0.343  0.750  1.0
  Al  Al8  1  0.657  0.829  0.750  1.0
  Al  Al9  1  0.343  0.171  0.250  1.0
  Al  Al10  1  0.829  0.657  0.250  1.0
  Al  Al11  1  0.171  0.829  0.750  1.0
[/CIF]
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