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CsBBr3

Alexandria ALEX

Alex-ID: agm005755447 · Space group: Pnnm (#58)

Basic Information

Formula
CsBBr3
Alex-ID
agm005755447
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
689.18
ų
Cell a
7.6518
Å
Cell b
8.1273
Å
Cell c
11.0822
Å
α angle
90.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBBr3
Cs
4.00 · 20.0%
B
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.0155
eV/atom
Corrected total energy
-70.5201
eV
Raw total energy
-70.5201
eV

Electronic Structure

Indirect band gap
4.2862
eV
Direct band gap
4.3333
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5146_spg14

Decomposition

CsBBr4 Cs(BBr)6 CsBr

Computed at

2023-07-02 22:46:33.494393

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: agm005755447).

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 agm005755447
data_agm005755447
_cell_length_a     7.65180
_cell_length_b     8.12727
_cell_length_c     11.08219
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97805
_cell_angle_gamma  90.00000
_cell_volume       689.18208
_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 0.00029 0.51940 0.24793 1.00000
  Cs2 Cs 0.49971 0.01940 0.25207 1.00000
  Cs3 Cs 0.99971 0.48060 0.75207 1.00000
  Cs4 Cs 0.50029 0.98060 0.74793 1.00000
  B1 B 0.50036 0.58819 0.04259 1.00000
  B2 B 0.99964 0.08819 0.45741 1.00000
  B3 B 0.49964 0.41181 0.95741 1.00000
  B4 B 0.00036 0.91181 0.54259 1.00000
  Br1 Br 0.21854 0.76695 0.50827 1.00000
  Br2 Br 0.28146 0.26695 0.99173 1.00000
  Br3 Br 0.78146 0.23305 0.49173 1.00000
  Br4 Br 0.71854 0.73305 0.00827 1.00000
  Br5 Br 0.00045 0.96187 0.72632 1.00000
  Br6 Br 0.49955 0.46187 0.77368 1.00000
  Br7 Br 0.99955 0.03813 0.27368 1.00000
  Br8 Br 0.50045 0.53813 0.22632 1.00000
  Br9 Br 0.78306 0.76570 0.50856 1.00000
  Br10 Br 0.71694 0.26570 0.99144 1.00000
  Br11 Br 0.21694 0.23430 0.49144 1.00000
  Br12 Br 0.28306 0.73430 0.00856 1.00000
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