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CsBBr3

Alexandria ALEX

Alex-ID: agm004469747 · Space group: I4/mmm (#139)

Basic Information

Formula
CsBBr3
Alex-ID
agm004469747
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
322.82
ų
Cell a
8.0123
Å
Cell b
8.0123
Å
Cell c
7.5753
Å
α angle
58.07
°
β angle
58.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBBr3
Cs
2.00 · 20.0%
B
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6893
eV/atom
Formation energy
-0.3482
eV/atom
Corrected total energy
-28.5871
eV
Raw total energy
-28.5871
eV

Electronic Structure

Indirect band gap
0.7590
eV
Direct band gap
0.8641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

CsBBr4 Cs(BBr)6 CsBr

Computed at

2017-09-04 09:56:32

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: agm004469747).

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 agm004469747
data_agm004469747
_cell_length_a     8.01229
_cell_length_b     8.01229
_cell_length_c     7.57529
_cell_angle_alpha  58.07263
_cell_angle_beta   58.07263
_cell_angle_gamma  90.00000
_cell_volume       322.81854
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.18551 0.18551 0.62899 1.00000
  Br2 Br 0.81449 0.81449 0.37101 1.00000
  Br3 Br 0.27089 0.27089 0.00000 1.00000
  Br4 Br 0.72911 0.72911 0.00000 1.00000
  Br5 Br 0.72911 0.27089 0.00000 1.00000
  Br6 Br 0.27089 0.72911 0.00000 1.00000
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