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Cs3HBr2

Alexandria ALEX

Alex-ID: agm006738696 · Space group: C2/m (#12)

Basic Information

Formula
Cs3HBr2
Alex-ID
agm006738696
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.82
ų
Cell a
8.7052
Å
Cell b
8.7052
Å
Cell c
8.7390
Å
α angle
80.38
°
β angle
80.38
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HBr2
Cs
6.00 · 50.0%
H
2.00 · 16.7%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.2472
eV/atom
Corrected total energy
-33.2765
eV
Raw total energy
-33.2765
eV

Electronic Structure

Indirect band gap
3.1718
eV
Direct band gap
3.1729
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1060
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CsH CsBr

Computed at

2024-05-02 21:11:59.879826

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: agm006738696).

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 agm006738696
data_agm006738696
_cell_length_a     8.70524
_cell_length_b     8.70524
_cell_length_c     8.73896
_cell_angle_alpha  80.38149
_cell_angle_beta   80.38149
_cell_angle_gamma  119.95829
_cell_volume       540.82348
_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 0.57168 0.92389 0.23129 1.00000
  Cs2 Cs 0.72527 0.72527 0.76990 1.00000
  Cs3 Cs 0.42832 0.07611 0.76871 1.00000
  Cs4 Cs 0.92389 0.57168 0.23129 1.00000
  Cs5 Cs 0.27473 0.27473 0.23010 1.00000
  Cs6 Cs 0.07611 0.42832 0.76871 1.00000
  H1 H 0.66851 0.33149 0.00000 1.00000
  H2 H 0.33149 0.66851 0.00000 1.00000
  Br1 Br 0.83871 0.16129 0.50000 1.00000
  Br2 Br 0.16129 0.83871 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Br4 Br 0.00000 0.00000 0.00000 1.00000
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