Navigation

HEAS Data Platform · Materials Science Database

Cs6Bi2Br

Alexandria ALEX

Alex-ID: agm097655844 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs6Bi2Br
Alex-ID
agm097655844
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
549.88
ų
Cell a
6.6595
Å
Cell b
6.6622
Å
Cell c
12.3939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Bi2Br
Cs
6.00 · 66.7%
Bi
2.00 · 22.2%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-0.4719
eV/atom
Corrected total energy
-18.8206
eV
Raw total energy
-18.8206
eV

Electronic Structure

Indirect band gap
0.0227
eV
Direct band gap
0.0286
eV
DOS at Fermi level
6.2524
Total magnetisation
1.1269
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Cs5Bi4 Cs3Bi CsBr

Computed at

2025-04-06 18:23:13

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: agm097655844).

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 agm097655844
data_agm097655844
_cell_length_a     6.65952
_cell_length_b     6.66218
_cell_length_c     12.39389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       549.87868
_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 0.50000 0.50000 0.72894 1.00000
  Cs2 Cs 0.50000 0.50000 0.27106 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.50000 0.00000 0.00000 1.00000
  Cs6 Cs 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.71553 1.00000
  Bi2 Bi 0.00000 0.00000 0.28447 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
Get direct link