The structure described by Ga3AlN4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(4), and two equivalent N(3) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Ga(2)N4 tetrahedra, and corners with four equivalent Ga(3)N4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(1)N4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(1)N4 tetrahedra. Al(1) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Ga(2)N4 tetrahedra, and corners with four equivalent Ga(3)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ga(1), two equivalent Ga(3), and one Al(1) atom to form NAlGa3 tetrahedra that share corners with two equivalent N(1)AlGa3 tetrahedra, corners with two equivalent N(4)AlGa3 tetrahedra, corners with four equivalent N(2)Al2Ga2 tetrahedra, and corners with four equivalent N(3)Ga4 tetrahedra. In the second N site, N(2) is bonded to one Ga(2), one Ga(3), and two equivalent Al(1) atoms to form NAl2Ga2 tetrahedra that share corners with two equivalent N(2)Al2Ga2 tetrahedra, corners with two equivalent N(3)Ga4 tetrahedra, corners with four equivalent N(1)AlGa3 tetrahedra, and corners with four equivalent N(4)AlGa3 tetrahedra. In the third N site, N(3) is bonded to one Ga(2), one Ga(3), and two equivalent Ga(1) atoms to form NGa4 tetrahedra that share corners with two equivalent N(2)Al2Ga2 tetrahedra, corners with two equivalent N(3)Ga4 tetrahedra, corners with four equivalent N(1)AlGa3 tetrahedra, and corners with four equivalent N(4)AlGa3 tetrahedra. In the fourth N site, N(4) is bonded to one Ga(1), two equivalent Ga(2), and one Al(1) atom to form NAlGa3 tetrahedra that share corners with two equivalent N(1)AlGa3 tetrahedra, corners with two equivalent N(4)AlGa3 tetrahedra, corners with four equivalent N(2)Al2Ga2 tetrahedra, and corners with four equivalent N(3)Ga4 tetrahedra. is represented by the CIF file [CIF]
data_AlGa3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.167
_cell_length_b   5.146
_cell_length_c   5.484
_cell_angle_alpha   89.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.364
_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
  Al  Al0  1  0.500  0.001  0.333  1.0
  Ga  Ga1  1  0.500  0.499  0.665  1.0
  Ga  Ga2  1  0.000  0.499  0.169  1.0
  Ga  Ga3  1  0.000  1.000  0.834  1.0
  N  N4  1  0.500  0.119  0.659  1.0
  N  N5  1  0.000  0.117  0.175  1.0
  N  N6  1  0.000  0.620  0.834  1.0
  N  N7  1  0.500  0.633  0.333  1.0
[/CIF]
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The structure described by Ga3AlN4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one N(1), one N(4), and two equivalent N(3) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Ga(2)N4 tetrahedra, and corners with four equivalent Ga(3)N4 tetrahedra. In the second Ga site, Ga(2) is bonded to one N(2), one N(3), and two equivalent N(4) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(1)N4 tetrahedra. In the third Ga site, Ga(3) is bonded to one N(2), one N(3), and two equivalent N(1) atoms to form GaN4 tetrahedra that share corners with two equivalent Ga(2)N4 tetrahedra, corners with two equivalent Ga(3)N4 tetrahedra, corners with four equivalent Ga(1)N4 tetrahedra, and corners with four equivalent Al(1)N4 tetrahedra. Al(1) is bonded to one N(1), one N(4), and two equivalent N(2) atoms to form AlN4 tetrahedra that share corners with two equivalent Ga(1)N4 tetrahedra, corners with two equivalent Al(1)N4 tetrahedra, corners with four equivalent Ga(2)N4 tetrahedra, and corners with four equivalent Ga(3)N4 tetrahedra. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Ga(1), two equivalent Ga(3), and one Al(1) atom to form NAlGa3 tetrahedra that share corners with two equivalent N(1)AlGa3 tetrahedra, corners with two equivalent N(4)AlGa3 tetrahedra, corners with four equivalent N(2)Al2Ga2 tetrahedra, and corners with four equivalent N(3)Ga4 tetrahedra. In the second N site, N(2) is bonded to one Ga(2), one Ga(3), and two equivalent Al(1) atoms to form NAl2Ga2 tetrahedra that share corners with two equivalent N(2)Al2Ga2 tetrahedra, corners with two equivalent N(3)Ga4 tetrahedra, corners with four equivalent N(1)AlGa3 tetrahedra, and corners with four equivalent N(4)AlGa3 tetrahedra. In the third N site, N(3) is bonded to one Ga(2), one Ga(3), and two equivalent Ga(1) atoms to form NGa4 tetrahedra that share corners with two equivalent N(2)Al2Ga2 tetrahedra, corners with two equivalent N(3)Ga4 tetrahedra, corners with four equivalent N(1)AlGa3 tetrahedra, and corners with four equivalent N(4)AlGa3 tetrahedra. In the fourth N site, N(4) is bonded to one Ga(1), two equivalent Ga(2), and one Al(1) atom to form NAlGa3 tetrahedra that share corners with two equivalent N(1)AlGa3 tetrahedra, corners with two equivalent N(4)AlGa3 tetrahedra, corners with four equivalent N(2)Al2Ga2 tetrahedra, and corners with four equivalent N(3)Ga4 tetrahedra. is represented by the CIF file [CIF]
data_AlGa3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.167
_cell_length_b   5.146
_cell_length_c   5.484
_cell_angle_alpha   89.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   89.364
_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
  Al  Al0  1  0.500  0.001  0.333  1.0
  Ga  Ga1  1  0.500  0.499  0.665  1.0
  Ga  Ga2  1  0.000  0.499  0.169  1.0
  Ga  Ga3  1  0.000  1.000  0.834  1.0
  N  N4  1  0.500  0.119  0.659  1.0
  N  N5  1  0.000  0.117  0.175  1.0
  N  N6  1  0.000  0.620  0.834  1.0
  N  N7  1  0.500  0.633  0.333  1.0
[/CIF]
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