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V4CuO11

Alexandria ALEX

Alex-ID: agm005290382 · Space group: Cm (#8)

Basic Information

Formula
V4CuO11
Alex-ID
agm005290382
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
195.79
ų
Cell a
7.8357
Å
Cell b
7.8357
Å
Cell c
7.3450
Å
α angle
75.77
°
β angle
75.77
°
γ angle
26.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4CuO11
V
4.00 · 25.0%
Cu
1.00 · 6.3%
O
11.00 · 68.8%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-2.0914
eV/atom
Corrected total energy
-128.6372
eV
Raw total energy
-114.1840
eV

Electronic Structure

Indirect band gap
0.3704
eV
Direct band gap
0.3864
eV
DOS at Fermi level
0.5203
Total magnetisation
1.0042
μB

Additional Information

Prototype ID

AB4C11_32_spg8

Decomposition

V2O5 V2CuO6

Computed at

2023-05-07 08:40:22.812352

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: agm005290382).

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 agm005290382
data_agm005290382
_cell_length_a     7.83567
_cell_length_b     7.83567
_cell_length_c     7.34496
_cell_angle_alpha  75.76581
_cell_angle_beta   75.76581
_cell_angle_gamma  26.66120
_cell_volume       195.78681
_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 0.91378 0.91378 0.13816 1.00000
  V2 V 0.47179 0.47179 0.44616 1.00000
  V3 V 0.24552 0.24552 0.47055 1.00000
  V4 V 0.70397 0.70397 0.13180 1.00000
  Cu1 Cu 0.58559 0.58559 0.78177 1.00000
  O1 O 0.49102 0.49102 0.66352 1.00000
  O2 O 0.57955 0.57955 0.30403 1.00000
  O3 O 0.94698 0.94698 0.39013 1.00000
  O4 O 0.82715 0.82715 0.01517 1.00000
  O5 O 0.32787 0.32787 0.58433 1.00000
  O6 O 0.39893 0.39893 0.21302 1.00000
  O7 O 0.75255 0.75255 0.38890 1.00000
  O8 O 0.14425 0.14425 0.64062 1.00000
  O9 O 0.20800 0.20800 0.20380 1.00000
  O10 O 0.01026 0.01026 0.97193 1.00000
  O11 O 0.66589 0.66589 0.93780 1.00000
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