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Cs3InI3

Alexandria ALEX

Alex-ID: agm003545676 · Space group: C2/m (#12)

Basic Information

Formula
Cs3InI3
Alex-ID
agm003545676
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
848.35
ų
Cell a
9.2273
Å
Cell b
9.2273
Å
Cell c
10.6620
Å
α angle
83.48
°
β angle
83.48
°
γ angle
107.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3InI3
Cs
6.00 · 42.9%
In
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2787
eV/atom
Formation energy
-1.0499
eV/atom
Corrected total energy
-34.6775
eV
Raw total energy
-34.6775
eV

Electronic Structure

Indirect band gap
0.3130
eV
Direct band gap
0.3581
eV
DOS at Fermi level
3.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_415_spg12

Decomposition

In CsI

Computed at

2022-03-24 18:45:19.159578

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: agm003545676).

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 agm003545676
data_agm003545676
_cell_length_a     9.22725
_cell_length_b     9.22725
_cell_length_c     10.66200
_cell_angle_alpha  83.47594
_cell_angle_beta   83.47594
_cell_angle_gamma  107.75214
_cell_volume       848.35202
_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 0.59838 0.59838 0.29501 1.00000
  Cs2 Cs 0.18212 0.81788 0.50000 1.00000
  Cs3 Cs 0.81788 0.18212 0.50000 1.00000
  Cs4 Cs 0.15693 0.84307 0.00000 1.00000
  Cs5 Cs 0.84307 0.15693 0.00000 1.00000
  Cs6 Cs 0.40162 0.40162 0.70499 1.00000
  In1 In 0.65511 0.65511 0.94830 1.00000
  In2 In 0.34489 0.34489 0.05170 1.00000
  I1 I 0.93175 0.93175 0.28683 1.00000
  I2 I 0.82060 0.49136 0.73885 1.00000
  I3 I 0.49136 0.82060 0.73885 1.00000
  I4 I 0.17940 0.50864 0.26115 1.00000
  I5 I 0.50864 0.17940 0.26115 1.00000
  I6 I 0.06825 0.06825 0.71317 1.00000
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