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V2CoO6

Alexandria ALEX

Alex-ID: agm005274394 · Space group: P1 (#1)

Basic Information

Formula
V2CoO6
Alex-ID
agm005274394
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.17
ų
Cell a
5.7400
Å
Cell b
7.9683
Å
Cell c
14.8411
Å
α angle
158.62
°
β angle
31.05
°
γ angle
155.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CoO6
V
2.00 · 22.2%
Co
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
-1.8572
eV/atom
Corrected total energy
-71.8254
eV
Raw total energy
-62.3736
eV

Electronic Structure

Indirect band gap
0.9063
eV
Direct band gap
0.9952
eV
DOS at Fermi level
-0.0153
Total magnetisation
4.9948
μB

Additional Information

Prototype ID

AB2C6_1692_spg1

Decomposition

V2CoO6

Computed at

2023-04-21 10:37:00.034767

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: agm005274394).

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 agm005274394
data_agm005274394
_cell_length_a     5.73997
_cell_length_b     7.96833
_cell_length_c     14.84111
_cell_angle_alpha  158.62415
_cell_angle_beta   31.05314
_cell_angle_gamma  155.00932
_cell_volume       104.17057
_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 0.56492 0.93312 0.97629 1.00000
  V2 V 0.81730 0.07664 0.41963 1.00000
  Co1 Co 0.51368 0.73296 0.68935 1.00000
  O1 O 0.93058 0.59922 0.73022 1.00000
  O2 O 0.25525 0.38958 0.32843 1.00000
  O3 O 0.33917 0.07529 0.32580 1.00000
  O4 O 0.20818 0.53917 0.12547 1.00000
  O5 O 0.29195 0.27177 0.64768 1.00000
  O6 O 0.82816 0.38386 0.00553 1.00000
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