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Cs2InI3

Alexandria ALEX

Alex-ID: agm034284146 · Space group: C2/m (#12)

Basic Information

Formula
Cs2InI3
Alex-ID
agm034284146
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
651.55
ų
Cell a
9.2933
Å
Cell b
9.2933
Å
Cell c
9.2551
Å
α angle
80.32
°
β angle
99.68
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InI3
Cs
4.00 · 33.3%
In
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.1645
eV/atom
Corrected total energy
-32.2394
eV
Raw total energy
-32.2394
eV

Electronic Structure

Indirect band gap
2.9679
eV
Direct band gap
2.9685
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

InI CsI

Computed at

2025-04-14 01:58:25

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: agm034284146).

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 agm034284146
data_agm034284146
_cell_length_a     9.29329
_cell_length_b     9.29329
_cell_length_c     9.25511
_cell_angle_alpha  80.32318
_cell_angle_beta   99.67682
_cell_angle_gamma  59.95054
_cell_volume       651.55386
_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 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.83702 0.83702 0.00000 1.00000
  Cs4 Cs 0.16298 0.16298 0.00000 1.00000
  In1 In 0.66825 0.66825 0.50000 1.00000
  In2 In 0.33175 0.33175 0.50000 1.00000
  I1 I 0.72615 0.27385 0.72864 1.00000
  I2 I 0.27385 0.72615 0.27136 1.00000
  I3 I 0.07675 0.57258 0.73059 1.00000
  I4 I 0.42742 0.92325 0.73059 1.00000
  I5 I 0.57258 0.07675 0.26941 1.00000
  I6 I 0.92325 0.42742 0.26941 1.00000
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