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CsBBr2

Alexandria ALEX

Alex-ID: agm002755052 · Space group: R-3m (#166)

Basic Information

Formula
CsBBr2
Alex-ID
agm002755052
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.10
ų
Cell a
8.1279
Å
Cell b
8.1279
Å
Cell c
8.1279
Å
α angle
31.89
°
β angle
31.89
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBBr2
Cs
1.00 · 25.0%
B
1.00 · 25.0%
Br
2.00 · 50.0%

Energy & Stability

Energy above hull
1.2074
eV/atom
Formation energy
0.0638
eV/atom
Corrected total energy
-10.6243
eV
Raw total energy
-10.6243
eV

Electronic Structure

Indirect band gap
1.8350
eV
Direct band gap
2.4894
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

CsBBr4 Cs(BBr)6 CsBr

Computed at

2016-02-11 11:27:58

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: agm002755052).

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 agm002755052
data_agm002755052
_cell_length_a     8.12794
_cell_length_b     8.12794
_cell_length_c     8.12794
_cell_angle_alpha  31.88687
_cell_angle_beta   31.88687
_cell_angle_gamma  31.88687
_cell_volume       133.10276
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.77251 0.77251 0.77251 1.00000
  Br2 Br 0.22749 0.22749 0.22749 1.00000
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