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V4O7

Alexandria ALEX

Alex-ID: agm005285538 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V4O7
Alex-ID
agm005285538
Elements
2
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.72
ų
Cell a
5.6101
Å
Cell b
6.7659
Å
Cell c
7.8061
Å
α angle
64.33
°
β angle
84.77
°
γ angle
85.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4O7
V
8.00 · 36.4%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-2.2972
eV/atom
Corrected total energy
-192.9017
eV
Raw total energy
-169.6137
eV

Electronic Structure

Indirect band gap
0.4471
eV
Direct band gap
0.4748
eV
DOS at Fermi level
0.1665
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A4B7_65_spg2

Decomposition

VO2 V3O5

Computed at

2023-05-09 06:57:51.231058

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: agm005285538).

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 agm005285538
data_agm005285538
_cell_length_a     5.61014
_cell_length_b     6.76587
_cell_length_c     7.80613
_cell_angle_alpha  64.32571
_cell_angle_beta   84.76671
_cell_angle_gamma  85.67002
_cell_volume       265.72023
_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 0.61131 0.30163 0.08666 1.00000
  V2 V 0.38869 0.69837 0.91334 1.00000
  V3 V 0.40799 0.21120 0.78854 1.00000
  V4 V 0.59201 0.78880 0.21146 1.00000
  V5 V 0.75838 0.03543 0.54837 1.00000
  V6 V 0.24162 0.96457 0.45163 1.00000
  V7 V 0.13800 0.52135 0.31077 1.00000
  V8 V 0.86200 0.47865 0.68923 1.00000
  O1 O 0.95719 0.78745 0.62857 1.00000
  O2 O 0.04281 0.21255 0.37143 1.00000
  O3 O 0.70249 0.25471 0.64236 1.00000
  O4 O 0.29751 0.74529 0.35764 1.00000
  O5 O 0.10191 0.69027 0.04628 1.00000
  O6 O 0.89809 0.30973 0.95372 1.00000
  O7 O 0.49373 0.50033 0.19274 1.00000
  O8 O 0.50627 0.49967 0.80726 1.00000
  O9 O 0.18400 0.35723 0.62712 1.00000
  O10 O 0.81600 0.64277 0.37288 1.00000
  O11 O 0.60357 0.03831 0.33847 1.00000
  O12 O 0.39643 0.96169 0.66153 1.00000
  O13 O 0.60423 0.88093 0.94319 1.00000
  O14 O 0.39577 0.11907 0.05681 1.00000
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