Navigation

HEAS Data Platform · Materials Science Database

V(CuO2)2

Alexandria ALEX

Alex-ID: agm003449652 · Space group: C2/m (#12)

Basic Information

Formula
V(CuO2)2
Alex-ID
agm003449652
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.14
ų
Cell a
2.9699
Å
Cell b
5.1765
Å
Cell c
6.1249
Å
α angle
121.31
°
β angle
104.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(CuO2)2
V
1.00 · 14.3%
Cu
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1333
eV/atom
Formation energy
-1.4413
eV/atom
Corrected total energy
-47.3605
eV
Raw total energy
-42.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.6279
Total magnetisation
1.0248
μB

Additional Information

Prototype ID

AB2C4_1293_spg12

Decomposition

CuO VO2

Computed at

2022-02-18 16:53:38.514552

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: agm003449652).

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 agm003449652
data_agm003449652
_cell_length_a     2.96988
_cell_length_b     5.17646
_cell_length_c     6.12488
_cell_angle_alpha  121.31307
_cell_angle_beta   104.03082
_cell_angle_gamma  90.00000
_cell_volume       77.13811
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.67582 0.71311 0.35164 1.00000
  Cu2 Cu 0.32418 0.28689 0.64836 1.00000
  O1 O 0.86508 0.09163 0.73017 1.00000
  O2 O 0.13492 0.90837 0.26983 1.00000
  O3 O 0.58882 0.28368 0.17765 1.00000
  O4 O 0.41118 0.71632 0.82235 1.00000
Get direct link