Navigation

HEAS Data Platform · Materials Science Database

Cs8HBr3Cl4

Alexandria ALEX

Alex-ID: agm004714934 · Space group: R-3m (#166)

Basic Information

Formula
Cs8HBr3Cl4
Alex-ID
agm004714934
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
733.38
ų
Cell a
10.1203
Å
Cell b
10.1238
Å
Cell c
10.1207
Å
α angle
119.99
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8HBr3Cl4
Cs
8.00 · 50.0%
H
1.00 · 6.3%
Br
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.8192
eV/atom
Corrected total energy
-49.2319
eV
Raw total energy
-49.2319
eV

Electronic Structure

Indirect band gap
2.8068
eV
Direct band gap
2.8844
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0657
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Cs3BrCl2 CsH CsBr

Computed at

2023-02-04 01:16:27.826039

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: agm004714934).

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 agm004714934
data_agm004714934
_cell_length_a     10.12031
_cell_length_b     10.12379
_cell_length_c     10.12070
_cell_angle_alpha  119.98687
_cell_angle_beta   119.99870
_cell_angle_gamma  90.00000
_cell_volume       733.37682
_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 0.24551 0.75277 0.00733 1.00000
  Cs2 Cs 0.24581 0.75318 0.49162 1.00000
  Cs3 Cs 0.24605 0.23831 0.49211 1.00000
  Cs4 Cs 0.76183 0.75277 0.00733 1.00000
  Cs5 Cs 0.23817 0.24723 0.99267 1.00000
  Cs6 Cs 0.75395 0.76169 0.50789 1.00000
  Cs7 Cs 0.75419 0.24682 0.50838 1.00000
  Cs8 Cs 0.75449 0.24723 0.99267 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
Get direct link