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Cr(InS2)2

Alexandria ALEX

Alex-ID: agm005282012 · Space group: Imma (#74)

Basic Information

Formula
Cr(InS2)2
Alex-ID
agm005282012
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
309.91
ų
Cell a
7.5756
Å
Cell b
7.5756
Å
Cell c
7.5756
Å
α angle
120.89
°
β angle
117.91
°
γ angle
91.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(InS2)2
Cr
2.00 · 14.3%
In
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.9265
eV/atom
Corrected total energy
-76.3165
eV
Raw total energy
-71.0088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.5862
Total magnetisation
6.7193
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

InS In2S3 Cr2S3

Computed at

2023-05-06 20:56:32.752129

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: agm005282012).

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 agm005282012
data_agm005282012
_cell_length_a     7.57560
_cell_length_b     7.57560
_cell_length_c     7.57560
_cell_angle_alpha  120.88606
_cell_angle_beta   117.90790
_cell_angle_gamma  91.06666
_cell_volume       309.91068
_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
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  In1 In 0.61181 0.86181 0.75000 1.00000
  In2 In 0.38819 0.13819 0.25000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  S1 S 0.23098 0.24318 0.51220 1.00000
  S2 S 0.23098 0.71878 0.98780 1.00000
  S3 S 0.20960 0.25378 0.95582 1.00000
  S4 S 0.79796 0.25378 0.54418 1.00000
  S5 S 0.20204 0.74622 0.45582 1.00000
  S6 S 0.79040 0.74622 0.04418 1.00000
  S7 S 0.76902 0.28122 0.01220 1.00000
  S8 S 0.76902 0.75682 0.48780 1.00000
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