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KCoS2

Alexandria ALEX

Alex-ID: agm005682473 · Space group: C2/c (#15)

Basic Information

Formula
KCoS2
Alex-ID
agm005682473
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.98
ų
Cell a
5.1862
Å
Cell b
6.5628
Å
Cell c
6.5628
Å
α angle
115.67
°
β angle
101.38
°
γ angle
101.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoS2
K
2.00 · 25.0%
Co
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-1.0013
eV/atom
Corrected total energy
-40.9719
eV
Raw total energy
-38.3181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
5.2667
Total magnetisation
1.0267
μB

Additional Information

Prototype ID

ABC2_2000_spg5

Decomposition

Co9S8 Co3S4 KS

Computed at

2023-07-13 14:39:54.877860

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: agm005682473).

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 agm005682473
data_agm005682473
_cell_length_a     5.18624
_cell_length_b     6.56279
_cell_length_c     6.56279
_cell_angle_alpha  115.67287
_cell_angle_beta   101.38101
_cell_angle_gamma  101.38102
_cell_volume       186.97877
_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
  K1 K 0.75000 0.85988 0.14012 1.00000
  K2 K 0.25000 0.14012 0.85988 1.00000
  Co1 Co 0.75000 0.50018 0.49982 1.00000
  Co2 Co 0.25000 0.49982 0.50018 1.00000
  S1 S 0.90693 0.42077 0.20372 1.00000
  S2 S 0.59307 0.79628 0.57923 1.00000
  S3 S 0.09307 0.57923 0.79628 1.00000
  S4 S 0.40693 0.20372 0.42077 1.00000
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