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Ba8Ga4Sb

Alexandria ALEX

Alex-ID: agm097648577 · Space group: P1 (#1)

Basic Information

Formula
Ba8Ga4Sb
Alex-ID
agm097648577
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
542.04
ų
Cell a
4.3154
Å
Cell b
11.8176
Å
Cell c
12.3043
Å
α angle
61.79
°
β angle
97.95
°
γ angle
100.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ga4Sb
Ba
8.00 · 61.5%
Ga
4.00 · 30.8%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-0.3085
eV/atom
Corrected total energy
-35.6327
eV
Raw total energy
-35.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Ba4Ga Ba8Ga7 Ba5Sb3

Computed at

2025-06-15 12:00:13

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: agm097648577).

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 agm097648577
data_agm097648577
_cell_length_a     4.31542
_cell_length_b     11.81757
_cell_length_c     12.30433
_cell_angle_alpha  61.78680
_cell_angle_beta   97.95209
_cell_angle_gamma  100.93476
_cell_volume       542.04429
_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 0.65962 0.26639 0.05077 1.00000
  Ba2 Ba 0.44609 0.62137 0.35477 1.00000
  Ba3 Ba 0.10529 0.75479 0.64174 1.00000
  Ba4 Ba 0.37460 0.07390 0.70121 1.00000
  Ba5 Ba 0.07892 0.95535 0.28096 1.00000
  Ba6 Ba 0.26939 0.28749 0.34194 1.00000
  Ba7 Ba 0.43715 0.39308 0.72549 1.00000
  Ba8 Ba 0.84191 0.70480 0.00028 1.00000
  Ga1 Ga 0.01352 0.10564 0.93944 1.00000
  Ga2 Ga 0.23315 0.51812 0.92780 1.00000
  Ga3 Ga 0.87829 0.37363 0.51047 1.00000
  Ga4 Ga 0.68922 0.01565 0.47642 1.00000
  Sb1 Sb 0.47285 0.92980 0.04870 1.00000
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