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CoS5

Alexandria ALEX

Alex-ID: agm005546479 · Space group: P-1 (#2)

Basic Information

Formula
CoS5
Alex-ID
agm005546479
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.91
ų
Cell a
8.8185
Å
Cell b
8.6980
Å
Cell c
6.4709
Å
α angle
77.75
°
β angle
91.95
°
γ angle
134.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoS5
Co
2.00 · 16.7%
S
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0966
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-62.0537
eV
Raw total energy
-55.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.6565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_717_spg2

Decomposition

CoS7 Co3S8

Computed at

2023-05-29 10:24:07.088606

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: agm005546479).

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 agm005546479
data_agm005546479
_cell_length_a     8.81852
_cell_length_b     8.69797
_cell_length_c     6.47085
_cell_angle_alpha  77.74553
_cell_angle_beta   91.95245
_cell_angle_gamma  134.23037
_cell_volume       342.90503
_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 0.82860 0.55404 0.36676 1.00000
  Co2 Co 0.17140 0.44596 0.63324 1.00000
  S1 S 0.84669 0.34361 0.27574 1.00000
  S2 S 0.15331 0.65639 0.72426 1.00000
  S3 S 0.13255 0.79706 0.45426 1.00000
  S4 S 0.72864 0.82799 0.99385 1.00000
  S5 S 0.86745 0.20294 0.54574 1.00000
  S6 S 0.27136 0.17201 0.00615 1.00000
  S7 S 0.43574 0.55688 0.44879 1.00000
  S8 S 0.86504 0.72629 0.05351 1.00000
  S9 S 0.56426 0.44312 0.55121 1.00000
  S10 S 0.13496 0.27371 0.94649 1.00000
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