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V2CoSe4

Alexandria ALEX

Alex-ID: agm003451682 · Space group: I4/m (#87)

Basic Information

Formula
V2CoSe4
Alex-ID
agm003451682
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
183.44
ų
Cell a
6.2713
Å
Cell b
6.2713
Å
Cell c
6.2713
Å
α angle
103.79
°
β angle
103.79
°
γ angle
121.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CoSe4
V
2.00 · 28.6%
Co
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3572
eV/atom
Formation energy
-0.2483
eV/atom
Corrected total energy
-41.0615
eV
Raw total energy
-41.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
1.5664
Total magnetisation
5.0234
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Co VSe2

Computed at

2022-02-20 03:54:53.435957

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: agm003451682).

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 agm003451682
data_agm003451682
_cell_length_a     6.27129
_cell_length_b     6.27129
_cell_length_c     6.27129
_cell_angle_alpha  103.79326
_cell_angle_beta   103.79326
_cell_angle_gamma  121.54457
_cell_volume       183.43698
_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
  V1 V 0.25000 0.75000 0.50000 1.00000
  V2 V 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.38005 0.20834 0.58839 1.00000
  Se2 Se 0.79166 0.38005 0.17171 1.00000
  Se3 Se 0.20834 0.61995 0.82829 1.00000
  Se4 Se 0.61995 0.79166 0.41161 1.00000
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