Navigation

HEAS Data Platform · Materials Science Database

V4O7

Alexandria ALEX

Alex-ID: agm005245315 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V4O7
Alex-ID
agm005245315
Elements
2
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
266.06
ų
Cell a
6.5794
Å
Cell b
6.9217
Å
Cell c
6.2819
Å
α angle
88.24
°
β angle
68.51
°
γ angle
89.60
°

Composition

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

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-2.3544
eV/atom
Corrected total energy
-194.1599
eV
Raw total energy
-170.8719
eV

Electronic Structure

Indirect band gap
0.9346
eV
Direct band gap
0.9597
eV
DOS at Fermi level
-0.0584
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A4B7_221_spg2

Decomposition

VO2 V3O5

Computed at

2023-05-09 07:31:25.926744

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: agm005245315).

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 agm005245315
data_agm005245315
_cell_length_a     6.57936
_cell_length_b     6.92175
_cell_length_c     6.28187
_cell_angle_alpha  88.23542
_cell_angle_beta   68.50618
_cell_angle_gamma  89.60025
_cell_volume       266.05645
_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 0.28441 0.63044 0.11983 1.00000
  V2 V 0.71559 0.36956 0.88017 1.00000
  V3 V 0.70480 0.60701 0.36038 1.00000
  V4 V 0.29520 0.39299 0.63962 1.00000
  V5 V 0.28904 0.11400 0.19270 1.00000
  V6 V 0.71096 0.88600 0.80730 1.00000
  V7 V 0.70648 0.15053 0.33796 1.00000
  V8 V 0.29352 0.84947 0.66204 1.00000
  O1 O 0.38499 0.62881 0.39994 1.00000
  O2 O 0.61501 0.37119 0.60006 1.00000
  O3 O 0.36537 0.12822 0.46006 1.00000
  O4 O 0.63463 0.87178 0.53994 1.00000
  O5 O 0.25195 0.60859 0.83033 1.00000
  O6 O 0.74805 0.39141 0.16967 1.00000
  O7 O 0.00059 0.88750 0.70834 1.00000
  O8 O 0.99941 0.11250 0.29166 1.00000
  O9 O 0.63038 0.64527 0.93725 1.00000
  O10 O 0.36962 0.35473 0.06275 1.00000
  O11 O 0.98740 0.35474 0.70462 1.00000
  O12 O 0.66432 0.08848 0.01794 1.00000
  O13 O 0.33568 0.91152 0.98206 1.00000
  O14 O 0.01260 0.64526 0.29538 1.00000
Get direct link