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Ba5Ga5Si2

Alexandria ALEX

Alex-ID: agm005651001 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Ga5Si2
Alex-ID
agm005651001
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.64
ų
Cell a
4.2545
Å
Cell b
8.6660
Å
Cell c
10.9851
Å
α angle
98.04
°
β angle
78.83
°
γ angle
75.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ga5Si2
Ba
5.00 · 41.7%
Ga
5.00 · 41.7%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.3418
eV/atom
Corrected total energy
-39.7078
eV
Raw total energy
-39.7078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_200_spg12

Decomposition

Ba3(GaSi)2 BaGa2 Ba8Ga7

Computed at

2023-06-19 07:14:52.723228

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: agm005651001).

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 agm005651001
data_agm005651001
_cell_length_a     4.25450
_cell_length_b     8.66605
_cell_length_c     10.98508
_cell_angle_alpha  98.03803
_cell_angle_beta   78.83420
_cell_angle_gamma  75.79043
_cell_volume       377.64313
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.39122 0.30595 0.91161 1.00000
  Ba3 Ba 0.30167 0.06865 0.32801 1.00000
  Ba4 Ba 0.69833 0.93135 0.67199 1.00000
  Ba5 Ba 0.60878 0.69405 0.08839 1.00000
  Ga1 Ga 0.95729 0.73438 0.35103 1.00000
  Ga2 Ga 0.22749 0.71159 0.83343 1.00000
  Ga3 Ga 0.77251 0.28841 0.16657 1.00000
  Ga4 Ga 0.04271 0.26562 0.64897 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.83892 0.55373 0.76842 1.00000
  Si2 Si 0.16108 0.44627 0.23158 1.00000
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