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Cs8HBr4Cl3

Alexandria ALEX

Alex-ID: agm004714935 · Space group: R-3m (#166)

Basic Information

Formula
Cs8HBr4Cl3
Alex-ID
agm004714935
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
741.19
ų
Cell a
10.1458
Å
Cell b
10.1679
Å
Cell c
10.1485
Å
α angle
119.93
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8HBr4Cl3
Cs
8.00 · 50.0%
H
1.00 · 6.3%
Br
4.00 · 25.0%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.7621
eV/atom
Corrected total energy
-48.7382
eV
Raw total energy
-48.7382
eV

Electronic Structure

Indirect band gap
2.8735
eV
Direct band gap
2.9646
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 01:12:05.847489

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: agm004714935).

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 agm004714935
data_agm004714935
_cell_length_a     10.14578
_cell_length_b     10.16786
_cell_length_c     10.14851
_cell_angle_alpha  119.92815
_cell_angle_beta   119.99108
_cell_angle_gamma  90.00000
_cell_volume       741.19362
_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 0.24116 0.73382 0.99266 1.00000
  Cs2 Cs 0.24169 0.73431 0.48339 1.00000
  Cs3 Cs 0.25388 0.26153 0.50775 1.00000
  Cs4 Cs 0.75150 0.73382 0.99266 1.00000
  Cs5 Cs 0.24850 0.26618 0.00734 1.00000
  Cs6 Cs 0.74612 0.73847 0.49225 1.00000
  Cs7 Cs 0.75831 0.26569 0.51661 1.00000
  Cs8 Cs 0.75884 0.26618 0.00734 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
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