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V3Cu2O9

Alexandria ALEX

Alex-ID: agm005607016 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V3Cu2O9
Alex-ID
agm005607016
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.91
ų
Cell a
8.0066
Å
Cell b
7.5950
Å
Cell c
7.5950
Å
α angle
100.30
°
β angle
102.91
°
γ angle
102.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Cu2O9
V
6.00 · 21.4%
Cu
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1764
eV/atom
Formation energy
-1.7707
eV/atom
Corrected total energy
-210.1784
eV
Raw total energy
-187.4452
eV

Electronic Structure

Indirect band gap
0.2323
eV
Direct band gap
0.2409
eV
DOS at Fermi level
3.5758
Total magnetisation
2.0685
μB

Additional Information

Prototype ID

A2B3C9_253_spg12

Decomposition

V4O9 V2CuO6 CuO

Computed at

2023-06-14 12:39:36.665272

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: agm005607016).

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 agm005607016
data_agm005607016
_cell_length_a     8.00658
_cell_length_b     7.59502
_cell_length_c     7.59500
_cell_angle_alpha  100.30080
_cell_angle_beta   102.90630
_cell_angle_gamma  102.90595
_cell_volume       425.91007
_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 0.33992 0.15494 0.15494 1.00000
  V2 V 0.66008 0.84506 0.84506 1.00000
  V3 V 0.67927 0.98786 0.28898 1.00000
  V4 V 0.32073 0.71102 0.01213 1.00000
  V5 V 0.32073 0.01214 0.71102 1.00000
  V6 V 0.67927 0.28898 0.98787 1.00000
  Cu1 Cu 0.02571 0.36716 0.13719 1.00000
  Cu2 Cu 0.97429 0.86281 0.63284 1.00000
  Cu3 Cu 0.97429 0.63284 0.86281 1.00000
  Cu4 Cu 0.02571 0.13719 0.36716 1.00000
  O1 O 0.50000 0.22829 0.77171 1.00000
  O2 O 0.16438 0.51081 0.00067 1.00000
  O3 O 0.16438 0.00067 0.51081 1.00000
  O4 O 0.83562 0.48919 0.99933 1.00000
  O5 O 0.79055 0.73434 0.73433 1.00000
  O6 O 0.20945 0.26566 0.26567 1.00000
  O7 O 0.53106 0.33194 0.12248 1.00000
  O8 O 0.46894 0.87752 0.66806 1.00000
  O9 O 0.46894 0.66806 0.87752 1.00000
  O10 O 0.53106 0.12248 0.33194 1.00000
  O11 O 0.17249 0.76595 0.76595 1.00000
  O12 O 0.75648 0.87921 0.09394 1.00000
  O13 O 0.75648 0.09394 0.87921 1.00000
  O14 O 0.24352 0.12079 0.90606 1.00000
  O15 O 0.24352 0.90606 0.12079 1.00000
  O16 O 0.50000 0.77171 0.22829 1.00000
  O17 O 0.82751 0.23405 0.23405 1.00000
  O18 O 0.83562 0.99933 0.48919 1.00000
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