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V3CoO8

Alexandria ALEX

Alex-ID: agm005236516 · Space group: Cm (#8)

Basic Information

Formula
V3CoO8
Alex-ID
agm005236516
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.51
ų
Cell a
6.4193
Å
Cell b
6.4193
Å
Cell c
6.5132
Å
α angle
73.97
°
β angle
73.97
°
γ angle
33.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CoO8
V
3.00 · 25.0%
Co
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.1800
eV/atom
Corrected total energy
-100.3052
eV
Raw total energy
-87.7669
eV

Electronic Structure

Indirect band gap
0.6794
eV
Direct band gap
0.9024
eV
DOS at Fermi level
-0.0911
Total magnetisation
3.9709
μB

Additional Information

Prototype ID

AB3C8_0_spg8

Decomposition

V4O9 V2Co2O7

Computed at

2023-05-05 09:03:53.277596

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: agm005236516).

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 agm005236516
data_agm005236516
_cell_length_a     6.41931
_cell_length_b     6.41931
_cell_length_c     6.51325
_cell_angle_alpha  73.96554
_cell_angle_beta   73.96554
_cell_angle_gamma  33.95169
_cell_volume       143.50979
_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 0.40079 0.40079 0.71651 1.00000
  V2 V 0.59882 0.59882 0.27767 1.00000
  V3 V 0.29547 0.29547 0.29656 1.00000
  Co1 Co 0.69911 0.69911 0.69964 1.00000
  O1 O 0.13190 0.13190 0.31162 1.00000
  O2 O 0.25588 0.25588 0.62366 1.00000
  O3 O 0.35886 0.35886 0.01008 1.00000
  O4 O 0.44783 0.44783 0.35780 1.00000
  O5 O 0.54704 0.54704 0.64548 1.00000
  O6 O 0.63299 0.63299 0.01254 1.00000
  O7 O 0.75431 0.75431 0.33767 1.00000
  O8 O 0.87699 0.87699 0.71076 1.00000
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