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VCuO3

Alexandria ALEX

Alex-ID: agm003714971 · Space group: Cmc2_1 (#36)

Basic Information

Formula
VCuO3
Alex-ID
agm003714971
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
114.49
ų
Cell a
2.8277
Å
Cell b
5.5889
Å
Cell c
7.3811
Å
α angle
90.00
°
β angle
101.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuO3
V
2.00 · 20.0%
Cu
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-1.7431
eV/atom
Corrected total energy
-73.7376
eV
Raw total energy
-66.1598
eV

Electronic Structure

Indirect band gap
0.8664
eV
Direct band gap
0.8970
eV
DOS at Fermi level
-0.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5277_spg36

Decomposition

CuO VO2

Computed at

2022-05-01 03:43:10.498040

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: agm003714971).

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 agm003714971
data_agm003714971
_cell_length_a     2.82768
_cell_length_b     5.58887
_cell_length_c     7.38107
_cell_angle_alpha  90.00000
_cell_angle_beta   101.04320
_cell_angle_gamma  90.00000
_cell_volume       114.48689
_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 0.33930 0.52951 0.67859 1.00000
  V2 V 0.66070 0.02951 0.32141 1.00000
  Cu1 Cu 0.92140 0.02085 0.84280 1.00000
  Cu2 Cu 0.07860 0.52085 0.15720 1.00000
  O1 O 0.90236 0.35453 0.80472 1.00000
  O2 O 0.09764 0.85453 0.19528 1.00000
  O3 O 0.59296 0.28344 0.18591 1.00000
  O4 O 0.40704 0.78344 0.81409 1.00000
  O5 O 0.76013 0.60577 0.52027 1.00000
  O6 O 0.23987 0.10577 0.47973 1.00000
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