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V2CO6

Alexandria ALEX

Alex-ID: agm097623628 · Space group: P1 (#1)

Basic Information

Formula
V2CO6
Alex-ID
agm097623628
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.55
ų
Cell a
3.2485
Å
Cell b
4.5911
Å
Cell c
8.3159
Å
α angle
82.53
°
β angle
87.13
°
γ angle
93.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CO6
V
2.00 · 22.2%
C
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-2.0806
eV/atom
Corrected total energy
-75.9357
eV
Raw total energy
-68.3580
eV

Electronic Structure

Indirect band gap
1.6831
eV
Direct band gap
1.6962
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C6_4709_spg5

Decomposition

CO2 VO2

Computed at

2025-04-08 12:53:08

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: agm097623628).

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 agm097623628
data_agm097623628
_cell_length_a     3.24845
_cell_length_b     4.59106
_cell_length_c     8.31593
_cell_angle_alpha  82.52802
_cell_angle_beta   87.13363
_cell_angle_gamma  93.35590
_cell_volume       122.55016
_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 0.09056 0.22082 0.85694 1.00000
  V2 V 0.03130 0.14307 0.28317 1.00000
  C1 C 0.41072 0.58576 0.35759 1.00000
  O1 O 0.56535 0.45269 0.23974 1.00000
  O2 O 0.13523 0.43996 0.45443 1.00000
  O3 O 0.05256 0.08419 0.06871 1.00000
  O4 O 0.11512 0.57481 0.85296 1.00000
  O5 O 0.50253 0.86737 0.36260 1.00000
  O6 O 0.59664 0.13134 0.77386 1.00000
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