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Cr2S3

Alexandria ALEX

Alex-ID: agm005229864 · Space group: P-31c (#163)

Basic Information

Formula
Cr2S3
Alex-ID
agm005229864
Elements
2
Sites
20
Space group
P-31c (#163)
Crystal system
trigonal
Volume
352.95
ų
Cell a
6.0202
Å
Cell b
6.0202
Å
Cell c
11.2448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2S3
Cr
8.00 · 40.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.0868
eV/atom
Corrected total energy
-148.2533
eV
Raw total energy
-140.2917
eV

Electronic Structure

Indirect band gap
0.0733
eV
Direct band gap
0.1739
eV
DOS at Fermi level
5.8443
Total magnetisation
24.0035
μB

Additional Information

Prototype ID

A2B3_22_spg163

Decomposition

Cr2S3

Computed at

2023-05-08 14:20:05.110840

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: agm005229864).

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 agm005229864
data_agm005229864
_cell_length_a     6.02023
_cell_length_b     6.02023
_cell_length_c     11.24481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       352.94642
_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 0.66667 0.33333 0.48261 1.00000
  Cr2 Cr 0.66667 0.33333 0.01739 1.00000
  Cr3 Cr 0.33333 0.66667 0.51739 1.00000
  Cr4 Cr 0.33333 0.66667 0.98261 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  Cr6 Cr 0.00000 0.00000 0.00000 1.00000
  Cr7 Cr 0.66667 0.33333 0.75000 1.00000
  Cr8 Cr 0.33333 0.66667 0.25000 1.00000
  S1 S 0.67538 0.65421 0.88326 1.00000
  S2 S 0.34579 0.02116 0.88326 1.00000
  S3 S 0.97884 0.32462 0.88326 1.00000
  S4 S 0.34579 0.32462 0.61674 1.00000
  S5 S 0.97884 0.65421 0.61674 1.00000
  S6 S 0.67538 0.02116 0.61674 1.00000
  S7 S 0.32462 0.34579 0.11674 1.00000
  S8 S 0.65421 0.97884 0.11674 1.00000
  S9 S 0.32462 0.97884 0.38326 1.00000
  S10 S 0.02116 0.34579 0.38326 1.00000
  S11 S 0.65421 0.67538 0.38326 1.00000
  S12 S 0.02116 0.67538 0.11674 1.00000
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