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Cu8(SeS)3

Alexandria ALEX

Alex-ID: agm005696559 · Space group: R-3m (#166)

Basic Information

Formula
Cu8(SeS)3
Alex-ID
agm005696559
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.38
ų
Cell a
7.1081
Å
Cell b
7.1081
Å
Cell c
7.1081
Å
α angle
59.21
°
β angle
59.21
°
γ angle
59.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu8(SeS)3
Cu
8.00 · 57.1%
Se
3.00 · 21.4%
S
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.2036
eV/atom
Corrected total energy
-58.9839
eV
Raw total energy
-56.9935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0822
eV
DOS at Fermi level
5.2016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Cu3Se2 Cu3S2 CuSe

Computed at

2023-06-29 11:18:23.696867

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: agm005696559).

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 agm005696559
data_agm005696559
_cell_length_a     7.10814
_cell_length_b     7.10814
_cell_length_c     7.10814
_cell_angle_alpha  59.21001
_cell_angle_beta   59.21001
_cell_angle_gamma  59.21001
_cell_volume       249.38227
_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
  Cu1 Cu 0.75149 0.75149 0.75149 1.00000
  Cu2 Cu 0.23590 0.76548 0.76548 1.00000
  Cu3 Cu 0.76548 0.23590 0.76548 1.00000
  Cu4 Cu 0.76548 0.76548 0.23590 1.00000
  Cu5 Cu 0.24851 0.24851 0.24851 1.00000
  Cu6 Cu 0.76410 0.23452 0.23452 1.00000
  Cu7 Cu 0.23452 0.76410 0.23452 1.00000
  Cu8 Cu 0.23452 0.23452 0.76410 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.37590 0.37590 0.37590 1.00000
  S2 S 0.62410 0.62410 0.62410 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
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