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BaGaBi2

Alexandria ALEX

Alex-ID: agm005750104 · Space group: C2/c (#15)

Basic Information

Formula
BaGaBi2
Alex-ID
agm005750104
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.47
ų
Cell a
6.7371
Å
Cell b
6.8004
Å
Cell c
7.4757
Å
α angle
102.13
°
β angle
116.78
°
γ angle
62.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGaBi2
Ba
2.00 · 25.0%
Ga
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4795
eV/atom
Corrected total energy
-29.2636
eV
Raw total energy
-29.2636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
3.3393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1344_spg2

Decomposition

BaBi2 BaGa4 Bi

Computed at

2023-07-12 01:56:23.478266

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: agm005750104).

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 agm005750104
data_agm005750104
_cell_length_a     6.73706
_cell_length_b     6.80043
_cell_length_c     7.47571
_cell_angle_alpha  102.13093
_cell_angle_beta   116.78199
_cell_angle_gamma  62.20086
_cell_volume       270.47014
_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 0.13899 0.25000 0.77798 1.00000
  Ba2 Ba 0.86101 0.75000 0.22202 1.00000
  Ga1 Ga 0.72625 0.25000 0.95250 1.00000
  Ga2 Ga 0.27375 0.75000 0.04750 1.00000
  Bi1 Bi 0.79653 0.85402 0.71082 1.00000
  Bi2 Bi 0.41429 0.64598 0.71082 1.00000
  Bi3 Bi 0.20347 0.14598 0.28918 1.00000
  Bi4 Bi 0.58571 0.35402 0.28918 1.00000
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