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Ba6AlGa2

Alexandria ALEX

Alex-ID: agm005804540 · Space group: Immm (#71)

Basic Information

Formula
Ba6AlGa2
Alex-ID
agm005804540
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
794.37
ų
Cell a
10.1153
Å
Cell b
10.1153
Å
Cell c
10.1153
Å
α angle
106.64
°
β angle
109.02
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AlGa2
Ba
12.00 · 66.7%
Al
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
-0.1516
eV/atom
Corrected total energy
-45.4094
eV
Raw total energy
-45.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
28.6294
Total magnetisation
1.9827
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ba2AlGa Ba4Ga

Computed at

2023-07-06 11:23:22.071524

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804540).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005804540
data_agm005804540
_cell_length_a     10.11532
_cell_length_b     10.11531
_cell_length_c     10.11531
_cell_angle_alpha  106.63984
_cell_angle_beta   109.02384
_cell_angle_gamma  112.81045
_cell_volume       794.37330
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.55925 0.73244 0.82681 1.00000
  Ba2 Ba 0.44075 0.26756 0.17319 1.00000
  Ba3 Ba 0.09437 0.26756 0.82681 1.00000
  Ba4 Ba 0.90563 0.73244 0.17319 1.00000
  Ba5 Ba 0.81843 0.75030 0.56873 1.00000
  Ba6 Ba 0.18157 0.24970 0.43127 1.00000
  Ba7 Ba 0.18157 0.75030 0.93187 1.00000
  Ba8 Ba 0.81843 0.24970 0.06813 1.00000
  Ba9 Ba 0.68310 0.34555 0.66244 1.00000
  Ba10 Ba 0.31690 0.65445 0.33756 1.00000
  Ba11 Ba 0.31690 0.97934 0.66244 1.00000
  Ba12 Ba 0.68310 0.02066 0.33756 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.39445 0.89445 1.00000
  Ga2 Ga 0.50000 0.60555 0.10555 1.00000
  Ga3 Ga 0.67500 1.00000 0.67500 1.00000
  Ga4 Ga 0.32500 0.00000 0.32500 1.00000
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