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VCuO3

Alexandria ALEX

Alex-ID: agm005238099 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
VCuO3
Alex-ID
agm005238099
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
197.26
ų
Cell a
6.3516
Å
Cell b
6.3516
Å
Cell c
6.3516
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuO3
V
4.00 · 20.0%
Cu
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-1.7245
eV/atom
Corrected total energy
-147.1035
eV
Raw total energy
-131.9480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
11.4671
Total magnetisation
1.7903
μB

Additional Information

Prototype ID

ABC3_533_spg23

Decomposition

CuO VO2

Computed at

2023-05-08 09:05:43.155701

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: agm005238099).

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 agm005238099
data_agm005238099
_cell_length_a     6.35163
_cell_length_b     6.35163
_cell_length_c     6.35163
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       197.25760
_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 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  O1 O 0.12334 0.81884 0.30450 1.00000
  O2 O 0.87666 0.18116 0.69550 1.00000
  O3 O 0.51434 0.81884 0.69550 1.00000
  O4 O 0.48566 0.18116 0.30450 1.00000
  O5 O 0.81884 0.30450 0.12334 1.00000
  O6 O 0.18116 0.69550 0.87666 1.00000
  O7 O 0.81884 0.69550 0.51434 1.00000
  O8 O 0.18116 0.30450 0.48566 1.00000
  O9 O 0.30450 0.12334 0.81884 1.00000
  O10 O 0.69550 0.87666 0.18116 1.00000
  O11 O 0.69550 0.51434 0.81884 1.00000
  O12 O 0.30450 0.48566 0.18116 1.00000
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