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Cs5I3Br2

Alexandria ALEX

Alex-ID: agm005592467 · Space group: C2/m (#12)

Basic Information

Formula
Cs5I3Br2
Alex-ID
agm005592467
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
560.13
ų
Cell a
5.3942
Å
Cell b
9.3528
Å
Cell c
12.1269
Å
α angle
96.80
°
β angle
77.15
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5I3Br2
Cs
5.00 · 50.0%
I
3.00 · 30.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.6392
eV/atom
Corrected total energy
-28.6702
eV
Raw total energy
-28.6702
eV

Electronic Structure

Indirect band gap
3.8661
eV
Direct band gap
3.8661
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Cs5IBr4 CsI

Computed at

2023-06-13 20:24:52.437759

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: agm005592467).

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 agm005592467
data_agm005592467
_cell_length_a     5.39416
_cell_length_b     9.35281
_cell_length_c     12.12689
_cell_angle_alpha  96.79625
_cell_angle_beta   77.14967
_cell_angle_gamma  73.23954
_cell_volume       560.12806
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.20706 0.19638 0.38950 1.00000
  Cs3 Cs 0.79294 0.80362 0.61050 1.00000
  Cs4 Cs 0.61870 0.57786 0.18475 1.00000
  Cs5 Cs 0.38130 0.42214 0.81525 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.90828 0.88603 0.29742 1.00000
  I3 I 0.09172 0.11397 0.70258 1.00000
  Br1 Br 0.30626 0.29205 0.09542 1.00000
  Br2 Br 0.69374 0.70795 0.90458 1.00000
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