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CsCr2InCl8

Alexandria ALEX

Alex-ID: agm004915775 · Space group: P-1 (#2)

Basic Information

Formula
CsCr2InCl8
Alex-ID
agm004915775
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.09
ų
Cell a
7.6794
Å
Cell b
5.9871
Å
Cell c
7.3768
Å
α angle
71.73
°
β angle
76.45
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCr2InCl8
Cs
1.00 · 8.3%
Cr
2.00 · 16.7%
In
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-1.5311
eV/atom
Corrected total energy
-51.2764
eV
Raw total energy
-51.2764
eV

Electronic Structure

Indirect band gap
0.9189
eV
Direct band gap
1.0364
eV
DOS at Fermi level
-0.0367
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D8_423_spg2

Decomposition

Cr2(InCl3)3 Cs3Cr2Cl9 CrCl3

Computed at

2022-12-19 19:41:17.145948

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: agm004915775).

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 agm004915775
data_agm004915775
_cell_length_a     7.67942
_cell_length_b     5.98710
_cell_length_c     7.37682
_cell_angle_alpha  71.72741
_cell_angle_beta   76.44695
_cell_angle_gamma  90.03481
_cell_volume       312.08704
_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 0.50000 1.00000
  Cr1 Cr 0.49907 0.49581 0.75295 1.00000
  Cr2 Cr 0.50093 0.50419 0.24705 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20748 0.61067 0.28776 1.00000
  Cl2 Cl 0.57156 0.76777 0.91127 1.00000
  Cl3 Cl 0.79770 0.41304 0.19436 1.00000
  Cl4 Cl 0.79252 0.38933 0.71224 1.00000
  Cl5 Cl 0.42844 0.23223 0.08873 1.00000
  Cl6 Cl 0.20230 0.58696 0.80564 1.00000
  Cl7 Cl 0.57288 0.76529 0.41788 1.00000
  Cl8 Cl 0.42712 0.23471 0.58212 1.00000
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