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CsInI3Cl

Alexandria ALEX

Alex-ID: agm080203774 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
CsInI3Cl
Alex-ID
agm080203774
Elements
4
Sites
24
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,205.09
ų
Cell a
10.6416
Å
Cell b
10.6416
Å
Cell c
10.6416
Å
α angle
89.94
°
β angle
89.94
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInI3Cl
Cs
4.00 · 16.7%
In
4.00 · 16.7%
I
12.00 · 50.0%
Cl
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.1190
eV/atom
Corrected total energy
-64.9783
eV
Raw total energy
-64.9783
eV

Electronic Structure

Indirect band gap
2.6412
eV
Direct band gap
2.6500
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1350_spg198

Decomposition

CsInCl4 CsInI4

Computed at

2025-02-04 12:44:34

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: agm080203774).

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 agm080203774
data_agm080203774
_cell_length_a     10.64159
_cell_length_b     10.64159
_cell_length_c     10.64159
_cell_angle_alpha  89.94028
_cell_angle_beta   89.94028
_cell_angle_gamma  89.94028
_cell_volume       1205.08983
_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 0.91993 0.08185 0.41987 1.00000
  Cs2 Cs 0.41987 0.91993 0.08185 1.00000
  Cs3 Cs 0.58146 0.58146 0.58146 1.00000
  Cs4 Cs 0.08185 0.41987 0.91993 1.00000
  In1 In 0.48667 0.51528 0.98647 1.00000
  In2 In 0.98647 0.48667 0.51528 1.00000
  In3 In 0.01533 0.01533 0.01533 1.00000
  In4 In 0.51528 0.98647 0.48667 1.00000
  I1 I 0.28154 0.88447 0.45525 1.00000
  I2 I 0.78129 0.11762 0.04620 1.00000
  I3 I 0.22063 0.38506 0.54677 1.00000
  I4 I 0.72055 0.61716 0.95494 1.00000
  I5 I 0.11762 0.04620 0.78129 1.00000
  I6 I 0.88447 0.45525 0.28154 1.00000
  I7 I 0.61716 0.95494 0.72055 1.00000
  I8 I 0.38506 0.54677 0.22063 1.00000
  I9 I 0.95494 0.72055 0.61716 1.00000
  I10 I 0.54677 0.22063 0.38506 1.00000
  I11 I 0.04620 0.78129 0.11762 1.00000
  I12 I 0.45525 0.28154 0.88447 1.00000
  Cl1 Cl 0.35290 0.64923 0.85327 1.00000
  Cl2 Cl 0.85327 0.35290 0.64923 1.00000
  Cl3 Cl 0.14884 0.14884 0.14884 1.00000
  Cl4 Cl 0.64923 0.85327 0.35290 1.00000
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