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CsIn(IBr)2

Alexandria ALEX

Alex-ID: agm073244352 · Space group: P1 (#1)

Basic Information

Formula
CsIn(IBr)2
Alex-ID
agm073244352
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
959.17
ų
Cell a
7.5676
Å
Cell b
7.6290
Å
Cell c
19.1937
Å
α angle
90.06
°
β angle
92.40
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn(IBr)2
Cs
3.00 · 16.7%
In
3.00 · 16.7%
I
6.00 · 33.3%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.0382
eV/atom
Corrected total energy
-48.9034
eV
Raw total energy
-48.9034
eV

Electronic Structure

Indirect band gap
2.7194
eV
Direct band gap
2.7728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_1104_spg1

Decomposition

CsInBr4 CsInI4

Computed at

2025-03-13 05:59:02

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: agm073244352).

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 agm073244352
data_agm073244352
_cell_length_a     7.56762
_cell_length_b     7.62904
_cell_length_c     19.19372
_cell_angle_alpha  90.06094
_cell_angle_beta   92.40072
_cell_angle_gamma  119.93209
_cell_volume       959.16883
_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 0.05842 0.67079 0.99599 1.00000
  Cs2 Cs 0.44460 0.78000 0.32071 1.00000
  Cs3 Cs 0.56454 0.32913 0.67998 1.00000
  In1 In 0.98965 0.07578 0.50261 1.00000
  In2 In 0.75213 0.92880 0.82596 1.00000
  In3 In 0.24687 0.06674 0.17370 1.00000
  I1 I 0.65306 0.69189 0.50485 1.00000
  I2 I 0.56421 0.69148 0.93788 1.00000
  I3 I 0.91059 0.71410 0.20956 1.00000
  I4 I 0.09903 0.91213 0.80409 1.00000
  I5 I 0.33637 0.04389 0.49443 1.00000
  I6 I 0.16187 0.23128 0.05881 1.00000
  Br1 Br 0.82087 0.29051 0.84647 1.00000
  Br2 Br 0.41385 0.28398 0.28377 1.00000
  Br3 Br 0.51114 0.79315 0.71713 1.00000
  Br4 Br 0.50153 0.96190 0.13304 1.00000
  Br5 Br 0.93138 0.24945 0.39756 1.00000
  Br6 Br 0.03989 0.28497 0.61346 1.00000
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