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K2VCoSe4

Alexandria ALEX

Alex-ID: agm021340503 · Space group: Fddd (#70)

Basic Information

Formula
K2VCoSe4
Alex-ID
agm021340503
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
455.71
ų
Cell a
7.2831
Å
Cell b
7.2831
Å
Cell c
12.3848
Å
α angle
85.00
°
β angle
95.00
°
γ angle
45.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VCoSe4
K
4.00 · 25.0%
V
2.00 · 12.5%
Co
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8599
eV/atom
Corrected total energy
-78.5760
eV
Raw total energy
-78.5760
eV

Electronic Structure

Indirect band gap
0.0445
eV
Direct band gap
0.0445
eV
DOS at Fermi level
8.8617
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K2VCoSe4

Computed at

2024-12-28 02:38:49

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: agm021340503).

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 agm021340503
data_agm021340503
_cell_length_a     7.28312
_cell_length_b     7.28312
_cell_length_c     12.38478
_cell_angle_alpha  85.00404
_cell_angle_beta   94.99596
_cell_angle_gamma  45.40283
_cell_volume       455.71377
_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 0.69483 0.05381 0.89164 1.00000
  K2 K 0.05381 0.69483 0.60836 1.00000
  K3 K 0.30517 0.94619 0.10836 1.00000
  K4 K 0.94619 0.30517 0.39164 1.00000
  V1 V 0.12410 0.12410 0.75000 1.00000
  V2 V 0.87590 0.87590 0.25000 1.00000
  Co1 Co 0.62405 0.62405 0.75000 1.00000
  Co2 Co 0.37595 0.37595 0.25000 1.00000
  Se1 Se 0.58583 0.96814 0.35982 1.00000
  Se2 Se 0.67454 0.27506 0.14014 1.00000
  Se3 Se 0.96814 0.58583 0.14018 1.00000
  Se4 Se 0.27506 0.67454 0.35986 1.00000
  Se5 Se 0.41417 0.03186 0.64018 1.00000
  Se6 Se 0.32546 0.72494 0.85986 1.00000
  Se7 Se 0.03186 0.41417 0.85982 1.00000
  Se8 Se 0.72494 0.32546 0.64014 1.00000
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