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Cs5InBr6

Alexandria ALEX

Alex-ID: agm003675475 · Space group: C2/m (#12)

Basic Information

Formula
Cs5InBr6
Alex-ID
agm003675475
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
576.41
ų
Cell a
8.8992
Å
Cell b
8.9069
Å
Cell c
8.9086
Å
α angle
60.01
°
β angle
80.38
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5InBr6
Cs
5.00 · 41.7%
In
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.5868
eV/atom
Corrected total energy
-36.1309
eV
Raw total energy
-36.1309
eV

Electronic Structure

Indirect band gap
3.7373
eV
Direct band gap
3.7373
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

InBr CsBr

Computed at

2022-04-09 19:23:11.451936

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: agm003675475).

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 agm003675475
data_agm003675475
_cell_length_a     8.89924
_cell_length_b     8.90692
_cell_length_c     8.90858
_cell_angle_alpha  60.00616
_cell_angle_beta   80.38367
_cell_angle_gamma  70.47842
_cell_volume       576.41436
_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 0.50000 0.16780 0.66441 1.00000
  Cs2 Cs 0.00000 0.33335 0.33331 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 1.00000 0.66665 0.66669 1.00000
  Cs5 Cs 0.50000 0.83220 0.33559 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75845 0.08059 0.31800 1.00000
  Br2 Br 0.24155 0.60141 0.31800 1.00000
  Br3 Br 0.24019 0.23687 0.00000 1.00000
  Br4 Br 0.75981 0.76313 0.00000 1.00000
  Br5 Br 0.75845 0.39859 0.68200 1.00000
  Br6 Br 0.24155 0.91941 0.68200 1.00000
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