The material structure described by CrAlN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cr(1) is bonded to four equivalent N(1) atoms to form CrN4 tetrahedra that share corners with four equivalent Cr(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to four equivalent N(1) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Cr(1)N4 tetrahedra. N(1) is bonded to two equivalent Cr(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Cr2 tetrahedra. is represented by the CIF file [CIF]
data_AlCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   4.498
_cell_length_c   8.723
_cell_angle_alpha   90.000
_cell_angle_beta   143.900
_cell_angle_gamma   114.622
_symmetry_Int_Tables_number   1
_cell_volume   88.251
_cell_formula_units_Z   2
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
  Al  Al0  1  0.000  0.500  0.250  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.750  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.500  0.012  0.125  1.0
  N  N5  1  0.500  0.988  0.625  1.0
  N  N6  1  0.476  0.488  0.363  1.0
  N  N7  1  0.524  0.512  0.887  1.0
[/CIF]
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The material structure described by CrAlN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Cr(1) is bonded to four equivalent N(1) atoms to form CrN4 tetrahedra that share corners with four equivalent Cr(1)N4 tetrahedra and corners with eight equivalent Al(1)N4 tetrahedra. Al(1) is bonded to four equivalent N(1) atoms to form AlN4 tetrahedra that share corners with four equivalent Al(1)N4 tetrahedra and corners with eight equivalent Cr(1)N4 tetrahedra. N(1) is bonded to two equivalent Cr(1) and two equivalent Al(1) atoms to form corner-sharing NAl2Cr2 tetrahedra. is represented by the CIF file [CIF]
data_AlCrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.398
_cell_length_b   4.498
_cell_length_c   8.723
_cell_angle_alpha   90.000
_cell_angle_beta   143.900
_cell_angle_gamma   114.622
_symmetry_Int_Tables_number   1
_cell_volume   88.251
_cell_formula_units_Z   2
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
  Al  Al0  1  0.000  0.500  0.250  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.000  0.500  0.750  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  N  N4  1  0.500  0.012  0.125  1.0
  N  N5  1  0.500  0.988  0.625  1.0
  N  N6  1  0.476  0.488  0.363  1.0
  N  N7  1  0.524  0.512  0.887  1.0
[/CIF]
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