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V2Cu2O7

Alexandria ALEX

Alex-ID: agm003227751 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2Cu2O7
Alex-ID
agm003227751
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.67
ų
Cell a
5.0847
Å
Cell b
6.0074
Å
Cell c
9.7008
Å
α angle
100.00
°
β angle
98.05
°
γ angle
97.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cu2O7
V
4.00 · 18.2%
Cu
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.7780
eV/atom
Corrected total energy
-161.6454
eV
Raw total energy
-145.0853
eV

Electronic Structure

Indirect band gap
0.0707
eV
Direct band gap
0.0707
eV
DOS at Fermi level
3.3643
Total magnetisation
3.9063
μB

Additional Information

Prototype ID

A2B2C7_113_spg2

Decomposition

V2CuO6 CuO

Computed at

2021-12-10 10:49:02.467193

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: agm003227751).

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 agm003227751
data_agm003227751
_cell_length_a     5.08465
_cell_length_b     6.00742
_cell_length_c     9.70078
_cell_angle_alpha  99.99952
_cell_angle_beta   98.04691
_cell_angle_gamma  97.00627
_cell_volume       285.67249
_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 0.70789 0.25298 0.30251 1.00000
  V2 V 0.29211 0.74702 0.69749 1.00000
  V3 V 0.83553 0.34450 0.77896 1.00000
  V4 V 0.16447 0.65550 0.22104 1.00000
  Cu1 Cu 0.70603 0.84145 0.99974 1.00000
  Cu2 Cu 0.29397 0.15855 0.00026 1.00000
  Cu3 Cu 0.73022 0.85696 0.49000 1.00000
  Cu4 Cu 0.26978 0.14304 0.51000 1.00000
  O1 O 0.41202 0.82090 0.35246 1.00000
  O2 O 0.71552 0.55225 0.88532 1.00000
  O3 O 0.97303 0.15969 0.87655 1.00000
  O4 O 0.09111 0.90748 0.60283 1.00000
  O5 O 0.44158 0.30562 0.38425 1.00000
  O6 O 0.90889 0.09252 0.39717 1.00000
  O7 O 0.60908 0.10773 0.12318 1.00000
  O8 O 0.02697 0.84031 0.12345 1.00000
  O9 O 0.58798 0.17910 0.64754 1.00000
  O10 O 0.09806 0.47463 0.69184 1.00000
  O11 O 0.55842 0.69438 0.61575 1.00000
  O12 O 0.90194 0.52537 0.30816 1.00000
  O13 O 0.28448 0.44775 0.11468 1.00000
  O14 O 0.39092 0.89227 0.87682 1.00000
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