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CuSbS2

Alexandria ALEX

Alex-ID: agm002181591 · Space group: P-1 (#2)

Basic Information

Formula
CuSbS2
Alex-ID
agm002181591
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.51
ų
Cell a
5.9445
Å
Cell b
5.9111
Å
Cell c
7.5479
Å
α angle
121.34
°
β angle
118.33
°
γ angle
79.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSbS2
Sb
2.00 · 25.0%
S
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-36.8699
eV
Raw total energy
-34.2161
eV

Electronic Structure

Indirect band gap
0.6861
eV
Direct band gap
0.9107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_144_spg15

Decomposition

CuSbS2

Computed at

2018-06-01 07:33:15

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: agm002181591).

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 agm002181591
data_agm002181591
_cell_length_a     5.94451
_cell_length_b     5.91115
_cell_length_c     7.54794
_cell_angle_alpha  121.34055
_cell_angle_beta   118.33029
_cell_angle_gamma  79.85966
_cell_volume       198.51015
_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 0.99694 0.97073 0.00775 1.00000
  Sb2 Sb 0.75306 0.27927 0.49225 1.00000
  S1 S 0.18437 0.22420 0.49904 1.00000
  S2 S 0.74345 0.72652 0.52984 1.00000
  S3 S 0.56563 0.02580 0.00096 1.00000
  S4 S 0.00655 0.52348 0.97016 1.00000
  Cu1 Cu 0.32948 0.31492 0.90626 1.00000
  Cu2 Cu 0.42052 0.93508 0.59374 1.00000
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