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Cs8HI4Br3

Alexandria ALEX

Alex-ID: agm004714906 · Space group: R-3m (#166)

Basic Information

Formula
Cs8HI4Br3
Alex-ID
agm004714906
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
856.78
ų
Cell a
10.6313
Å
Cell b
10.6897
Å
Cell c
10.6333
Å
α angle
119.83
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8HI4Br3
Cs
8.00 · 50.0%
H
1.00 · 6.3%
I
4.00 · 25.0%
Br
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.4565
eV/atom
Corrected total energy
-44.6136
eV
Raw total energy
-44.6136
eV

Electronic Structure

Indirect band gap
2.7099
eV
Direct band gap
2.7934
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0660
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Cs5IBr4 CsH CsI

Computed at

2023-02-04 00:29:05.482281

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: agm004714906).

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 agm004714906
data_agm004714906
_cell_length_a     10.63134
_cell_length_b     10.68965
_cell_length_c     10.63328
_cell_angle_alpha  119.82774
_cell_angle_beta   119.99396
_cell_angle_gamma  90.00000
_cell_volume       856.77952
_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 0.23761 0.72691 0.98968 1.00000
  Cs2 Cs 0.23749 0.72725 0.47498 1.00000
  Cs3 Cs 0.25530 0.26663 0.51059 1.00000
  Cs4 Cs 0.75208 0.72691 0.98968 1.00000
  Cs5 Cs 0.24792 0.27309 0.01032 1.00000
  Cs6 Cs 0.74470 0.73337 0.48941 1.00000
  Cs7 Cs 0.76251 0.27275 0.52502 1.00000
  Cs8 Cs 0.76239 0.27309 0.01032 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 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
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