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CsGaBi2

Alexandria ALEX

Alex-ID: agm005750099 · Space group: C2/c (#15)

Basic Information

Formula
CsGaBi2
Alex-ID
agm005750099
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.96
ų
Cell a
6.6487
Å
Cell b
6.7628
Å
Cell c
8.3331
Å
α angle
98.86
°
β angle
113.51
°
γ angle
67.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGaBi2
Cs
2.00 · 25.0%
Ga
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.2202
eV/atom
Corrected total energy
-25.0567
eV
Raw total energy
-25.0567
eV

Electronic Structure

Indirect band gap
0.1604
eV
Direct band gap
0.2970
eV
DOS at Fermi level
0.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1087_spg15

Decomposition

Cs(GaBi)2 CsBi2

Computed at

2023-07-12 02:06:39.812114

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: agm005750099).

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 agm005750099
data_agm005750099
_cell_length_a     6.64872
_cell_length_b     6.76284
_cell_length_c     8.33310
_cell_angle_alpha  98.85724
_cell_angle_beta   113.51158
_cell_angle_gamma  67.29660
_cell_volume       316.96170
_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
  Cs1 Cs 0.10933 0.25000 0.71867 1.00000
  Cs2 Cs 0.89067 0.75000 0.28133 1.00000
  Ga1 Ga 0.74134 0.25000 0.98269 1.00000
  Ga2 Ga 0.25866 0.75000 0.01731 1.00000
  Bi1 Bi 0.78725 0.87414 0.76691 1.00000
  Bi2 Bi 0.47966 0.62586 0.76691 1.00000
  Bi3 Bi 0.21275 0.12586 0.23309 1.00000
  Bi4 Bi 0.52034 0.37414 0.23309 1.00000
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