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K2CoSe2

Alexandria ALEX

Alex-ID: agm003205221 · Space group: Ibam (#72)

Basic Information

Formula
K2CoSe2
Alex-ID
agm003205221
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
290.30
ų
Cell a
8.1268
Å
Cell b
8.1268
Å
Cell c
8.1268
Å
α angle
134.95
°
β angle
128.76
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoSe2
Co
2.00 · 20.0%
K
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.7313
eV/atom
Corrected total energy
-39.9320
eV
Raw total energy
-39.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.2831
Total magnetisation
6.0115
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

K7(CoSe2)4 K2Se Co

Computed at

2021-12-03 19:53:25.814899

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: agm003205221).

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 agm003205221
data_agm003205221
_cell_length_a     8.12680
_cell_length_b     8.12680
_cell_length_c     8.12680
_cell_angle_alpha  134.94535
_cell_angle_beta   128.76326
_cell_angle_gamma  70.57722
_cell_volume       290.29776
_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 0.75000 0.75000 1.00000
  Co2 Co 0.00000 0.25000 0.25000 1.00000
  K1 K 0.81633 0.14427 0.67207 1.00000
  K2 K 0.18367 0.85573 0.32793 1.00000
  K3 K 0.47220 0.64427 0.82793 1.00000
  K4 K 0.52780 0.35573 0.17207 1.00000
  Se1 Se 0.71354 0.89834 0.81520 1.00000
  Se2 Se 0.28646 0.10166 0.18480 1.00000
  Se3 Se 0.08314 0.39834 0.68480 1.00000
  Se4 Se 0.91686 0.60166 0.31520 1.00000
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