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K2CoS2

Alexandria ALEX

Alex-ID: agm005508419 · Space group: Ibam (#72)

Basic Information

Formula
K2CoS2
Alex-ID
agm005508419
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
256.39
ų
Cell a
7.7930
Å
Cell b
7.7930
Å
Cell c
7.7930
Å
α angle
135.34
°
β angle
128.13
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoS2
K
4.00 · 40.0%
Co
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-1.0433
eV/atom
Corrected total energy
-45.5992
eV
Raw total energy
-42.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.8155
Total magnetisation
6.0069
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

K2Co3S4 K2S

Computed at

2023-03-20 13:10:18.772568

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: agm005508419).

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 agm005508419
data_agm005508419
_cell_length_a     7.79304
_cell_length_b     7.79304
_cell_length_c     7.79304
_cell_angle_alpha  135.34410
_cell_angle_beta   128.12951
_cell_angle_gamma  70.80514
_cell_volume       256.39245
_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 0.18703 0.35370 0.83333 1.00000
  K2 K 0.81297 0.64630 0.16667 1.00000
  K3 K 0.52037 0.85370 0.66667 1.00000
  K4 K 0.47963 0.14630 0.33333 1.00000
  Co1 Co 0.00000 0.75000 0.75000 1.00000
  Co2 Co 0.00000 0.25000 0.25000 1.00000
  S1 S 0.71879 0.40075 0.31804 1.00000
  S2 S 0.28121 0.59925 0.68196 1.00000
  S3 S 0.91729 0.09925 0.81804 1.00000
  S4 S 0.08271 0.90075 0.18196 1.00000
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