The material described by AgGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Ag(1) is bonded to four equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra and corners with eight equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SeGa2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_GaAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   6.978
_cell_angle_alpha   115.392
_cell_angle_beta   115.392
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.741
_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
  Ga  Ga0  1  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ag  Ag2  1  0.250  0.750  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.843  0.875  0.250  1.0
  Se  Se5  1  0.625  0.157  0.750  1.0
  Se  Se6  1  0.407  0.375  0.250  1.0
  Se  Se7  1  0.125  0.593  0.750  1.0
[/CIF]
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The material described by AgGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Ag(1) is bonded to four equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra and corners with eight equivalent Ga(1)Se4 tetrahedra. Ga(1) is bonded to four equivalent Se(1) atoms to form GaSe4 tetrahedra that share corners with four equivalent Ga(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Ag(1) and two equivalent Ga(1) atoms to form corner-sharing SeGa2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_GaAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   6.978
_cell_angle_alpha   115.392
_cell_angle_beta   115.392
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.741
_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
  Ga  Ga0  1  0.500  0.500  0.000  1.0
  Ga  Ga1  1  0.750  0.250  0.500  1.0
  Ag  Ag2  1  0.250  0.750  0.500  1.0
  Ag  Ag3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.843  0.875  0.250  1.0
  Se  Se5  1  0.625  0.157  0.750  1.0
  Se  Se6  1  0.407  0.375  0.250  1.0
  Se  Se7  1  0.125  0.593  0.750  1.0
[/CIF]
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