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CrSbS2

Alexandria ALEX

Alex-ID: agm003137336 · Space group: Cc (#9)

Basic Information

Formula
CrSbS2
Alex-ID
agm003137336
Elements
3
Sites
8
Space group
Cc (#9)
Crystal system
monoclinic
Volume
153.06
ų
Cell a
11.2038
Å
Cell b
5.6594
Å
Cell c
5.6594
Å
α angle
66.71
°
β angle
119.14
°
γ angle
60.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSbS2
Sb
2.00 · 25.0%
S
4.00 · 50.0%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3682
eV/atom
Formation energy
-0.4713
eV/atom
Corrected total energy
-47.7714
eV
Raw total energy
-45.1175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
0.4158
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABC2_2527_spg9

Decomposition

Sb CrS2

Computed at

2015-10-18 08:31:37

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: agm003137336).

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 agm003137336
data_agm003137336
_cell_length_a     11.20383
_cell_length_b     5.65940
_cell_length_c     5.65940
_cell_angle_alpha  66.70917
_cell_angle_beta   119.13994
_cell_angle_gamma  60.86006
_cell_volume       153.05554
_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
  Sb1 Sb 0.21044 0.59358 0.56149 1.00000
  Sb2 Sb 0.71044 0.93851 0.90642 1.00000
  S1 S 0.43287 0.68723 0.86917 1.00000
  S2 S 0.93287 0.63083 0.81277 1.00000
  S3 S 0.06106 0.01078 0.80504 1.00000
  S4 S 0.56106 0.69496 0.48922 1.00000
  Cr1 Cr 0.31292 0.23093 0.33593 1.00000
  Cr2 Cr 0.81292 0.16407 0.26907 1.00000
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