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Cu6Se2S

Alexandria ALEX

Alex-ID: agm005758598 · Space group: C2/m (#12)

Basic Information

Formula
Cu6Se2S
Alex-ID
agm005758598
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.23
ų
Cell a
3.8979
Å
Cell b
6.6953
Å
Cell c
7.1529
Å
α angle
65.68
°
β angle
74.19
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6Se2S
Cu
6.00 · 66.7%
Se
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-36.8399
eV
Raw total energy
-36.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0808
eV
DOS at Fermi level
1.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1334_spg12

Decomposition

Cu3Se2 Cu3S2 Cu

Computed at

2023-07-09 17:47:42.966517

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: agm005758598).

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 agm005758598
data_agm005758598
_cell_length_a     3.89793
_cell_length_b     6.69529
_cell_length_c     7.15287
_cell_angle_alpha  65.67942
_cell_angle_beta   74.18874
_cell_angle_gamma  73.07794
_cell_volume       160.22987
_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 0.71645 0.64145 0.92565 1.00000
  Cu2 Cu 0.28355 0.35855 0.07435 1.00000
  Cu3 Cu 0.05589 0.72259 0.16567 1.00000
  Cu4 Cu 0.38098 0.57806 0.65998 1.00000
  Cu5 Cu 0.94411 0.27741 0.83433 1.00000
  Cu6 Cu 0.61902 0.42194 0.34002 1.00000
  Se1 Se 0.16248 0.87583 0.79925 1.00000
  Se2 Se 0.83752 0.12417 0.20075 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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