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Cs5IBr8

Alexandria ALEX

Alex-ID: agm006118031 · Space group: I-4 (#82)

Basic Information

Formula
Cs5IBr8
Alex-ID
agm006118031
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
667.61
ų
Cell a
9.5554
Å
Cell b
9.5554
Å
Cell c
9.5554
Å
α angle
104.33
°
β angle
112.10
°
γ angle
112.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5IBr8
Cs
5.00 · 35.7%
I
1.00 · 7.1%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-1.2636
eV/atom
Corrected total energy
-36.9053
eV
Raw total energy
-36.9053
eV

Electronic Structure

Indirect band gap
1.3953
eV
Direct band gap
1.4131
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.4385
μB

Additional Information

Prototype ID

AB5C8_123_spg5

Decomposition

CsBr3 CsIBr2 CsBr

Computed at

2023-08-11 01:40:58.011664

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: agm006118031).

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 agm006118031
data_agm006118031
_cell_length_a     9.55536
_cell_length_b     9.55536
_cell_length_c     9.55536
_cell_angle_alpha  104.33348
_cell_angle_beta   112.09958
_cell_angle_gamma  112.09957
_cell_volume       667.61071
_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 0.57868 0.60804 0.76248 1.00000
  Cs2 Cs 0.15445 0.97064 0.39196 1.00000
  Cs3 Cs 0.42132 0.18380 0.02936 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.84555 0.23752 0.81620 1.00000
  I1 I 0.50000 0.75000 0.25000 1.00000
  Br1 Br 0.27914 0.48399 0.26764 1.00000
  Br2 Br 0.78365 0.79515 0.51601 1.00000
  Br3 Br 0.80731 0.52543 0.10495 1.00000
  Br4 Br 0.57952 0.28188 0.47457 1.00000
  Br5 Br 0.42048 0.89505 0.70236 1.00000
  Br6 Br 0.21635 0.73236 0.01150 1.00000
  Br7 Br 0.72086 0.98850 0.20485 1.00000
  Br8 Br 0.19269 0.29764 0.71812 1.00000
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