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Co(CuS2)2

Alexandria ALEX

Alex-ID: agm096002018 · Space group: P1 (#1)

Basic Information

Formula
Co(CuS2)2
Alex-ID
agm096002018
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.97
ų
Cell a
3.5158
Å
Cell b
5.4382
Å
Cell c
6.4323
Å
α angle
105.99
°
β angle
87.07
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(CuS2)2
Co
1.00 · 14.3%
Cu
2.00 · 28.6%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.4717
eV/atom
Corrected total energy
-35.2553
eV
Raw total energy
-32.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_322_spg139

Decomposition

CuS Co2CuS4 CuS2

Computed at

2025-04-11 13:28:57

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: agm096002018).

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 agm096002018
data_agm096002018
_cell_length_a     3.51576
_cell_length_b     5.43821
_cell_length_c     6.43227
_cell_angle_alpha  105.99150
_cell_angle_beta   87.06762
_cell_angle_gamma  88.55596
_cell_volume       117.96865
_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
  Co1 Co 0.86052 0.47459 0.05205 1.00000
  Cu1 Cu 0.29669 0.84168 0.03611 1.00000
  Cu2 Cu 0.39403 0.11277 0.45254 1.00000
  S1 S 0.82187 0.69349 0.79793 1.00000
  S2 S 0.89172 0.80847 0.33293 1.00000
  S3 S 0.87119 0.29458 0.68585 1.00000
  S4 S 0.36399 0.27441 0.14259 1.00000
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