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V2CuO8

Alexandria ALEX

Alex-ID: agm005264271 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
V2CuO8
Alex-ID
agm005264271
Elements
3
Sites
22
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
358.14
ų
Cell a
5.6493
Å
Cell b
5.7941
Å
Cell c
10.9553
Å
α angle
87.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CuO8
V
4.00 · 18.2%
Cu
2.00 · 9.1%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.3442
eV/atom
Formation energy
-1.3886
eV/atom
Corrected total energy
-154.6758
eV
Raw total energy
-136.7111
eV

Electronic Structure

Indirect band gap
0.4627
eV
Direct band gap
0.4766
eV
DOS at Fermi level
-0.4392
Total magnetisation
6.0658
μB

Additional Information

Prototype ID

AB2C8_232_spg13

Decomposition

V2O5 V2CuO6 CuO5

Computed at

2023-05-09 09:43:57.225016

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: agm005264271).

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 agm005264271
data_agm005264271
_cell_length_a     5.64934
_cell_length_b     5.79412
_cell_length_c     10.95525
_cell_angle_alpha  87.10694
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.14029
_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 0.55796 0.76926 0.66203 1.00000
  V2 V 0.55796 0.23074 0.83797 1.00000
  V3 V 0.44204 0.23074 0.33797 1.00000
  V4 V 0.44204 0.76926 0.16203 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.44487 0.00000 0.75000 1.00000
  O2 O 0.55513 0.00000 0.25000 1.00000
  O3 O 0.85800 0.83503 0.62858 1.00000
  O4 O 0.85800 0.16497 0.87142 1.00000
  O5 O 0.14200 0.16497 0.37142 1.00000
  O6 O 0.14200 0.83503 0.12858 1.00000
  O7 O 0.54633 0.50000 0.75000 1.00000
  O8 O 0.45367 0.50000 0.25000 1.00000
  O9 O 0.39485 0.76109 0.53946 1.00000
  O10 O 0.39485 0.23891 0.96054 1.00000
  O11 O 0.60515 0.23891 0.46054 1.00000
  O12 O 0.60515 0.76109 0.03946 1.00000
  O13 O 0.90283 0.76445 0.41947 1.00000
  O14 O 0.90283 0.23555 0.08053 1.00000
  O15 O 0.09717 0.23555 0.58053 1.00000
  O16 O 0.09717 0.76445 0.91947 1.00000
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