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Cs6Bi

Alexandria ALEX

Alex-ID: agm005406192 · Space group: Im-3m (#229)

Basic Information

Formula
Cs6Bi
Alex-ID
agm005406192
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
1,254.95
ų
Cell a
11.7693
Å
Cell b
11.7693
Å
Cell c
11.7693
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Bi
Cs
6.00 · 85.7%
Bi
1.00 · 14.3%

Energy & Stability

Energy above hull
0.7457
eV/atom
Formation energy
0.5517
eV/atom
Corrected total energy
-5.1577
eV
Raw total energy
-5.1577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7259
Total magnetisation
2.1955
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Cs3Bi Cs

Computed at

2022-12-15 16:12:57.372483

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: agm005406192).

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 agm005406192
data_agm005406192
_cell_length_a     11.76927
_cell_length_b     11.76927
_cell_length_c     11.76927
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1254.95068
_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 0.25000 0.75000 0.50000 1.00000
  Cs2 Cs 0.50000 0.75000 0.25000 1.00000
  Cs3 Cs 0.25000 0.50000 0.75000 1.00000
  Cs4 Cs 0.75000 0.25000 0.50000 1.00000
  Cs5 Cs 0.50000 0.25000 0.75000 1.00000
  Cs6 Cs 0.75000 0.50000 0.25000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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