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Co2SeS3

Alexandria ALEX

Alex-ID: agm005697763 · Space group: C2/m (#12)

Basic Information

Formula
Co2SeS3
Alex-ID
agm005697763
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.39
ų
Cell a
6.9245
Å
Cell b
6.9245
Å
Cell c
5.3696
Å
α angle
71.42
°
β angle
71.42
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SeS3
Co
4.00 · 33.3%
Se
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-67.4243
eV
Raw total energy
-63.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
8.3153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2188_spg12

Decomposition

Co3S4 Se CoS2

Computed at

2023-08-29 22:33:20.703486

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: agm005697763).

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 agm005697763
data_agm005697763
_cell_length_a     6.92454
_cell_length_b     6.92453
_cell_length_c     5.36956
_cell_angle_alpha  71.41968
_cell_angle_beta   71.41957
_cell_angle_gamma  60.02949
_cell_volume       207.38835
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.29178 0.29178 0.25462 1.00000
  Se2 Se 0.70822 0.70822 0.74538 1.00000
  S1 S 0.20348 0.69836 0.79005 1.00000
  S2 S 0.69836 0.20348 0.79005 1.00000
  S3 S 0.20137 0.20137 0.79730 1.00000
  S4 S 0.30164 0.79652 0.20995 1.00000
  S5 S 0.79652 0.30164 0.20995 1.00000
  S6 S 0.79863 0.79863 0.20270 1.00000
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