The material structure described by Ba3Al5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 18-coordinate geometry to six equivalent Ba(2), six equivalent Al(1), and six equivalent Al(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Al(2), and six equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Ba(2), and three equivalent Al(1) atoms. In the second Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.075
_cell_length_c   14.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   473.442
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.874  1.0
  Ba  Ba3  1  0.667  0.333  0.374  1.0
  Ba  Ba4  1  0.667  0.333  0.126  1.0
  Ba  Ba5  1  0.333  0.667  0.626  1.0
  Al  Al6  1  0.845  0.690  0.750  1.0
  Al  Al7  1  0.155  0.845  0.250  1.0
  Al  Al8  1  0.690  0.845  0.250  1.0
  Al  Al9  1  0.310  0.155  0.750  1.0
  Al  Al10  1  0.845  0.155  0.750  1.0
  Al  Al11  1  0.155  0.310  0.250  1.0
  Al  Al12  1  0.333  0.667  0.117  1.0
  Al  Al13  1  0.667  0.333  0.617  1.0
  Al  Al14  1  0.667  0.333  0.883  1.0
  Al  Al15  1  0.333  0.667  0.383  1.0
[/CIF]
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The material structure described by Ba3Al5 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 18-coordinate geometry to six equivalent Ba(2), six equivalent Al(1), and six equivalent Al(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Al(2), and six equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), four equivalent Ba(2), and three equivalent Al(1) atoms. In the second Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.075
_cell_length_b   6.075
_cell_length_c   14.812
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   473.442
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.874  1.0
  Ba  Ba3  1  0.667  0.333  0.374  1.0
  Ba  Ba4  1  0.667  0.333  0.126  1.0
  Ba  Ba5  1  0.333  0.667  0.626  1.0
  Al  Al6  1  0.845  0.690  0.750  1.0
  Al  Al7  1  0.155  0.845  0.250  1.0
  Al  Al8  1  0.690  0.845  0.250  1.0
  Al  Al9  1  0.310  0.155  0.750  1.0
  Al  Al10  1  0.845  0.155  0.750  1.0
  Al  Al11  1  0.155  0.310  0.250  1.0
  Al  Al12  1  0.333  0.667  0.117  1.0
  Al  Al13  1  0.667  0.333  0.617  1.0
  Al  Al14  1  0.667  0.333  0.883  1.0
  Al  Al15  1  0.333  0.667  0.383  1.0
[/CIF]
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