Navigation

HEAS Data Platform · Materials Science Database

CuSeS

Alexandria ALEX

Alex-ID: agm002129679 · Space group: C2/m (#12)

Basic Information

Formula
CuSeS
Alex-ID
agm002129679
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.88
ų
Cell a
3.5590
Å
Cell b
5.6210
Å
Cell c
7.6682
Å
α angle
91.55
°
β angle
103.13
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSeS
S
2.00 · 33.3%
Cu
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.2467
eV/atom
Corrected total energy
-25.0359
eV
Raw total energy
-23.7090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0495
eV
DOS at Fermi level
2.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7114_spg12

Decomposition

Se CuS

Computed at

2021-11-16 19:46:06

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: agm002129679).

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 agm002129679
data_agm002129679
_cell_length_a     3.55904
_cell_length_b     5.62095
_cell_length_c     7.66824
_cell_angle_alpha  91.54765
_cell_angle_beta   103.13346
_cell_angle_gamma  108.46811
_cell_volume       140.88237
_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
  S1 S 0.99305 0.38727 0.60326 1.00000
  S2 S 0.00695 0.61273 0.39674 1.00000
  Cu1 Cu 0.65600 0.53619 0.78357 1.00000
  Cu2 Cu 0.34400 0.46381 0.21643 1.00000
  Se1 Se 0.63759 0.23161 0.03465 1.00000
  Se2 Se 0.36241 0.76839 0.96535 1.00000
Get direct link