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K6CoSe4

Alexandria ALEX

Alex-ID: agm003229352 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
K6CoSe4
Alex-ID
agm003229352
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
720.89
ų
Cell a
10.2098
Å
Cell b
10.2098
Å
Cell c
7.9854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CoSe4
K
12.00 · 54.5%
Co
2.00 · 9.1%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.9239
eV/atom
Corrected total energy
-75.7239
eV
Raw total energy
-75.7239
eV

Electronic Structure

Indirect band gap
0.5111
eV
Direct band gap
0.5290
eV
DOS at Fermi level
-0.3874
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB4C6_130_spg186

Decomposition

K7(CoSe2)4 K2Se Co

Computed at

2021-12-24 05:10:49

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: agm003229352).

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 agm003229352
data_agm003229352
_cell_length_a     10.20982
_cell_length_b     10.20982
_cell_length_c     7.98545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99975
_cell_volume       720.88700
_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 0.14671 0.85329 0.54463 1.00000
  K2 K 0.14672 0.29344 0.54463 1.00000
  K3 K 0.70656 0.85328 0.54463 1.00000
  K4 K 0.85329 0.14671 0.04463 1.00000
  K5 K 0.85328 0.70656 0.04463 1.00000
  K6 K 0.29344 0.14672 0.04463 1.00000
  K7 K 0.52794 0.47206 0.36585 1.00000
  K8 K 0.52794 0.05587 0.36585 1.00000
  K9 K 0.94413 0.47206 0.36585 1.00000
  K10 K 0.47206 0.52794 0.86585 1.00000
  K11 K 0.47206 0.94413 0.86585 1.00000
  K12 K 0.05587 0.52794 0.86585 1.00000
  Co1 Co 0.33333 0.66667 0.25223 1.00000
  Co2 Co 0.66667 0.33333 0.75223 1.00000
  Se1 Se 0.33333 0.66667 0.56382 1.00000
  Se2 Se 0.66667 0.33333 0.06382 1.00000
  Se3 Se 0.19898 0.80102 0.15407 1.00000
  Se4 Se 0.19899 0.39797 0.15407 1.00000
  Se5 Se 0.60203 0.80101 0.15407 1.00000
  Se6 Se 0.80102 0.19898 0.65407 1.00000
  Se7 Se 0.80101 0.60203 0.65407 1.00000
  Se8 Se 0.39797 0.19899 0.65407 1.00000
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