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Cs5InI5

Alexandria ALEX

Alex-ID: agm003674082 · Space group: C2/m (#12)

Basic Information

Formula
Cs5InI5
Alex-ID
agm003674082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
686.14
ų
Cell a
7.7232
Å
Cell b
9.4600
Å
Cell c
10.8629
Å
α angle
107.05
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5InI5
Cs
5.00 · 45.5%
In
1.00 · 9.1%
I
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-27.6724
eV
Raw total energy
-27.6724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
3.3038
Total magnetisation
0.7186
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

In CsI

Computed at

2022-04-09 13:30:27.035819

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: agm003674082).

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 agm003674082
data_agm003674082
_cell_length_a     7.72325
_cell_length_b     9.45998
_cell_length_c     10.86289
_cell_angle_alpha  107.04874
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09222
_cell_volume       686.14376
_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 0.67117 0.34233 0.32745 1.00000
  Cs2 Cs 0.66331 0.32662 0.83260 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.33669 0.67338 0.16740 1.00000
  Cs5 Cs 0.32883 0.65767 0.67255 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  I1 I 0.84363 0.68726 0.15707 1.00000
  I2 I 0.83921 0.67841 0.68029 1.00000
  I3 I 0.50000 0.00000 0.00000 1.00000
  I4 I 0.16079 0.32159 0.31971 1.00000
  I5 I 0.15637 0.31274 0.84293 1.00000
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