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CuSbS2

Alexandria ALEX

Alex-ID: agm002181593 · Space group: C2/c (#15)

Basic Information

Formula
CuSbS2
Alex-ID
agm002181593
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
463.72
ų
Cell a
5.4677
Å
Cell b
10.2400
Å
Cell c
9.9193
Å
α angle
118.60
°
β angle
89.66
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSbS2
Sb
4.00 · 25.0%
S
8.00 · 50.0%
Cu
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-73.8908
eV
Raw total energy
-68.5832
eV

Electronic Structure

Indirect band gap
1.2006
eV
Direct band gap
1.3414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_169_spg15

Decomposition

CuSbS2

Computed at

2017-05-03 23:49:06

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: agm002181593).

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 agm002181593
data_agm002181593
_cell_length_a     5.46769
_cell_length_b     10.24001
_cell_length_c     9.91931
_cell_angle_alpha  118.59662
_cell_angle_beta   89.66422
_cell_angle_gamma  105.91920
_cell_volume       463.72107
_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 0.55820 0.34348 0.11054 1.00000
  Sb2 Sb 0.20649 0.64094 0.37966 1.00000
  Sb3 Sb 0.78111 0.34070 0.60841 1.00000
  Sb4 Sb 0.43036 0.63933 0.87658 1.00000
  S1 S 0.78205 0.52807 0.88329 1.00000
  S2 S 0.82199 0.13914 0.67874 1.00000
  S3 S 0.67465 0.84348 0.80854 1.00000
  S4 S 0.17275 0.84410 0.30997 1.00000
  S5 S 0.24611 0.45328 0.60114 1.00000
  S6 S 0.20283 0.45263 0.10476 1.00000
  S7 S 0.74021 0.53022 0.38609 1.00000
  S8 S 0.31982 0.13739 0.17756 1.00000
  Cu1 Cu 0.99758 0.99011 0.99292 1.00000
  Cu2 Cu 0.49792 0.99102 0.49407 1.00000
  Cu3 Cu 0.49827 0.99096 0.99333 1.00000
  Cu4 Cu 0.99806 0.99196 0.49445 1.00000
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