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CsIn3I8

Alexandria ALEX

Alex-ID: agm005995420 · Space group: P-3m1 (#164)

Basic Information

Formula
CsIn3I8
Alex-ID
agm005995420
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
746.53
ų
Cell a
8.7748
Å
Cell b
8.7748
Å
Cell c
11.1955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3I8
Cs
1.00 · 8.3%
In
3.00 · 25.0%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.6676
eV/atom
Corrected total energy
-29.5780
eV
Raw total energy
-29.5780
eV

Electronic Structure

Indirect band gap
1.3141
eV
Direct band gap
1.5440
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_3_spg164

Decomposition

CsInI4 InI2

Computed at

2023-09-08 03:06:27.749590

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: agm005995420).

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 agm005995420
data_agm005995420
_cell_length_a     8.77481
_cell_length_b     8.77481
_cell_length_c     11.19546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       746.53196
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.79746 1.00000
  In2 In 0.66667 0.33333 0.20254 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.16143 0.83857 0.71244 1.00000
  I2 I 0.32287 0.16143 0.28756 1.00000
  I3 I 0.33333 0.66667 0.04120 1.00000
  I4 I 0.66667 0.33333 0.95880 1.00000
  I5 I 0.83857 0.67713 0.28756 1.00000
  I6 I 0.16143 0.32287 0.71244 1.00000
  I7 I 0.67713 0.83857 0.71244 1.00000
  I8 I 0.83857 0.16143 0.28756 1.00000
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