Navigation

HEAS Data Platform · Materials Science Database

CsBi5

Alexandria ALEX

Alex-ID: agm099838068 · Space group: P6/mmm (#191)

Basic Information

Formula
CsBi5
Alex-ID
agm099838068
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
232.88
ų
Cell a
7.1219
Å
Cell b
7.1219
Å
Cell c
5.3016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBi5
Cs
1.00 · 16.7%
Bi
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-20.6752
eV
Raw total energy
-20.6752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1559_spg8

Decomposition

CsBi2 Bi

Computed at

2025-04-03 18:57:55

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: agm099838068).

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 agm099838068
data_agm099838068
_cell_length_a     7.12190
_cell_length_b     7.12190
_cell_length_c     5.30157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.87736
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.33333 0.66667 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.66667 0.33333 0.00000 1.00000
Get direct link