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CrIn2S3

Alexandria ALEX

Alex-ID: agm017394151 · Space group: C2/m (#12)

Basic Information

Formula
CrIn2S3
Alex-ID
agm017394151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.21
ų
Cell a
6.4012
Å
Cell b
6.4012
Å
Cell c
7.5489
Å
α angle
81.96
°
β angle
98.04
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIn2S3
Cr
2.00 · 16.7%
In
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-64.6362
eV
Raw total energy
-60.6555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
1.0321
Total magnetisation
6.0607
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Cr5InS8 InS In

Computed at

2025-04-14 08:59:08

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: agm017394151).

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 agm017394151
data_agm017394151
_cell_length_a     6.40123
_cell_length_b     6.40123
_cell_length_c     7.54893
_cell_angle_alpha  81.96202
_cell_angle_beta   98.03798
_cell_angle_gamma  60.00548
_cell_volume       257.20927
_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 0.66701 0.66701 0.50000 1.00000
  Cr2 Cr 0.33299 0.33299 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.84303 0.84303 0.00000 1.00000
  In4 In 0.15697 0.15697 0.00000 1.00000
  S1 S 0.70298 0.29702 0.67745 1.00000
  S2 S 0.29702 0.70298 0.32255 1.00000
  S3 S 0.06236 0.57977 0.68774 1.00000
  S4 S 0.42023 0.93764 0.68774 1.00000
  S5 S 0.57977 0.06236 0.31226 1.00000
  S6 S 0.93764 0.42023 0.31226 1.00000
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