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CrS2

Alexandria ALEX

Alex-ID: agm005482886 · Space group: I-42d (#122)

Basic Information

Formula
CrS2
Alex-ID
agm005482886
Elements
2
Sites
6
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.99
ų
Cell a
6.2329
Å
Cell b
6.2329
Å
Cell c
6.2329
Å
α angle
127.74
°
β angle
127.74
°
γ angle
77.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrS2
Cr
2.00 · 33.3%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3203
eV/atom
Formation energy
-0.7990
eV/atom
Corrected total energy
-40.5507
eV
Raw total energy
-37.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1302
eV
DOS at Fermi level
2.5439
Total magnetisation
4.0059
μB

Additional Information

Prototype ID

AB2_11_spg122

Decomposition

CrS2

Computed at

2023-03-22 00:10:21.501730

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: agm005482886).

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 agm005482886
data_agm005482886
_cell_length_a     6.23288
_cell_length_b     6.23288
_cell_length_c     6.23288
_cell_angle_alpha  127.73652
_cell_angle_beta   127.73652
_cell_angle_gamma  77.05224
_cell_volume       146.98731
_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 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87500 0.91070 0.53570 1.00000
  S2 S 0.08930 0.62500 0.96430 1.00000
  S3 S 0.37500 0.33930 0.46430 1.00000
  S4 S 0.66070 0.12500 0.03570 1.00000
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