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V3CO2

Alexandria ALEX

Alex-ID: agm033377961 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
V3CO2
Alex-ID
agm033377961
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
255.76
ų
Cell a
10.3645
Å
Cell b
9.9106
Å
Cell c
5.3580
Å
α angle
79.42
°
β angle
70.04
°
γ angle
30.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CO2
V
12.00 · 50.0%
C
4.00 · 16.7%
O
8.00 · 33.3%

Energy & Stability

Energy above hull
0.6005
eV/atom
Formation energy
-1.0070
eV/atom
Corrected total energy
-210.1526
eV
Raw total energy
-184.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
6.5263
Total magnetisation
27.3123
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

V6C5 V2O3 V2C

Computed at

2024-08-13 18:54:29.928878

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: agm033377961).

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 agm033377961
data_agm033377961
_cell_length_a     10.36455
_cell_length_b     9.91055
_cell_length_c     5.35799
_cell_angle_alpha  79.41786
_cell_angle_beta   70.04067
_cell_angle_gamma  30.54147
_cell_volume       255.76395
_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 0.84629 0.32567 0.67300 1.00000
  V2 V 0.32567 0.84629 0.15504 1.00000
  V3 V 0.40371 0.92433 0.57700 1.00000
  V4 V 0.92433 0.40371 0.09496 1.00000
  V5 V 0.00773 0.49227 0.49227 1.00000
  V6 V 0.49227 0.00773 0.00773 1.00000
  V7 V 0.09496 0.57700 0.92433 1.00000
  V8 V 0.57700 0.09496 0.40371 1.00000
  V9 V 0.15504 0.67300 0.32567 1.00000
  V10 V 0.67300 0.15504 0.84629 1.00000
  V11 V 0.24227 0.75773 0.75773 1.00000
  V12 V 0.75773 0.24227 0.24227 1.00000
  C1 C 0.08768 0.08768 0.91232 1.00000
  C2 C 0.16232 0.16232 0.33768 1.00000
  C3 C 0.33768 0.33768 0.16232 1.00000
  C4 C 0.91232 0.91232 0.08768 1.00000
  O1 O 0.50029 0.50029 0.99971 1.00000
  O2 O 0.58317 0.58317 0.41683 1.00000
  O3 O 0.66683 0.66683 0.83317 1.00000
  O4 O 0.74971 0.74971 0.25029 1.00000
  O5 O 0.25029 0.25029 0.74971 1.00000
  O6 O 0.83317 0.83317 0.66683 1.00000
  O7 O 0.41683 0.41683 0.58317 1.00000
  O8 O 0.99971 0.99971 0.50029 1.00000
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