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CsIn5I6

Alexandria ALEX

Alex-ID: agm006128317 · Space group: C2/m (#12)

Basic Information

Formula
CsIn5I6
Alex-ID
agm006128317
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
551.01
ų
Cell a
8.7532
Å
Cell b
8.7532
Å
Cell c
8.7595
Å
α angle
99.58
°
β angle
99.58
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn5I6
Cs
1.00 · 8.3%
I
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.6139
eV/atom
Corrected total energy
-31.3719
eV
Raw total energy
-31.3719
eV

Electronic Structure

Indirect band gap
1.8844
eV
Direct band gap
1.8844
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

InI CsI

Computed at

2023-08-28 02:32:04.778000

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: agm006128317).

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 agm006128317
data_agm006128317
_cell_length_a     8.75322
_cell_length_b     8.75322
_cell_length_c     8.75948
_cell_angle_alpha  99.58425
_cell_angle_beta   99.58426
_cell_angle_gamma  119.54532
_cell_volume       551.01445
_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
  I1 I 0.44165 0.08920 0.26386 1.00000
  I2 I 0.91080 0.55835 0.73614 1.00000
  I3 I 0.27364 0.27364 0.75242 1.00000
  I4 I 0.72636 0.72636 0.24758 1.00000
  I5 I 0.08920 0.44165 0.26386 1.00000
  I6 I 0.55835 0.91080 0.73614 1.00000
  In1 In 0.83710 0.16290 0.50000 1.00000
  In2 In 0.66717 0.33283 1.00000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.33283 0.66717 0.00000 1.00000
  In5 In 0.16290 0.83710 0.50000 1.00000
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