Navigation

HEAS Data Platform · Materials Science Database

Cs(IBr3)2

Alexandria ALEX

Alex-ID: agm005708587 · Space group: C2/m (#12)

Basic Information

Formula
Cs(IBr3)2
Alex-ID
agm005708587
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.88
ų
Cell a
6.9375
Å
Cell b
8.9371
Å
Cell c
9.3732
Å
α angle
106.27
°
β angle
68.19
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(IBr3)2
Cs
1.00 · 11.1%
I
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-17.7058
eV
Raw total energy
-17.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_907_spg12

Decomposition

CsIBr4 IBr Br

Computed at

2023-07-06 12:59:28.628549

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: agm005708587).

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 agm005708587
data_agm005708587
_cell_length_a     6.93755
_cell_length_b     8.93706
_cell_length_c     9.37323
_cell_angle_alpha  106.27144
_cell_angle_beta   68.19027
_cell_angle_gamma  67.17729
_cell_volume       431.87742
_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 0.50000 0.50000 1.00000
  I1 I 0.89092 0.40923 0.80971 1.00000
  I2 I 0.10908 0.59077 0.19029 1.00000
  Br1 Br 0.40356 0.35613 0.83749 1.00000
  Br2 Br 0.59644 0.64387 0.16251 1.00000
  Br3 Br 0.01783 0.89944 0.06481 1.00000
  Br4 Br 0.16829 0.20756 0.45826 1.00000
  Br5 Br 0.98217 0.10056 0.93519 1.00000
  Br6 Br 0.83171 0.79244 0.54174 1.00000
Get direct link