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HEAS Data Platform · Materials Science Database

V4O7

Alexandria ALEX

Alex-ID: agm005222806 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V4O7
Alex-ID
agm005222806
Elements
2
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.71
ų
Cell a
5.7556
Å
Cell b
6.4054
Å
Cell c
7.1472
Å
α angle
87.14
°
β angle
85.99
°
γ angle
78.86
°

Composition

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

Energy & Stability

Energy above hull
0.3654
eV/atom
Formation energy
-2.1234
eV/atom
Corrected total energy
-189.0781
eV
Raw total energy
-165.7901
eV

Electronic Structure

Indirect band gap
1.1417
eV
Direct band gap
1.3073
eV
DOS at Fermi level
-0.0027
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A4B7_219_spg2

Decomposition

VO2 V3O5

Computed at

2023-05-09 06:24:14.834813

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: agm005222806).

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 agm005222806
data_agm005222806
_cell_length_a     5.75563
_cell_length_b     6.40537
_cell_length_c     7.14718
_cell_angle_alpha  87.14096
_cell_angle_beta   85.98694
_cell_angle_gamma  78.85589
_cell_volume       257.71444
_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 0.72217 0.62457 0.00966 1.00000
  V2 V 0.27783 0.37543 0.99034 1.00000
  V3 V 0.78234 0.21649 0.78433 1.00000
  V4 V 0.21766 0.78351 0.21567 1.00000
  V5 V 0.27194 0.78773 0.70182 1.00000
  V6 V 0.72806 0.21227 0.29818 1.00000
  V7 V 0.18134 0.32986 0.57924 1.00000
  V8 V 0.81866 0.67014 0.42076 1.00000
  O1 O 0.44355 0.30340 0.74644 1.00000
  O2 O 0.55645 0.69660 0.25356 1.00000
  O3 O 0.16970 0.64061 0.50183 1.00000
  O4 O 0.83030 0.35939 0.49817 1.00000
  O5 O 0.01939 0.56395 0.17184 1.00000
  O6 O 0.98061 0.43605 0.82816 1.00000
  O7 O 0.89938 0.93790 0.30169 1.00000
  O8 O 0.10062 0.06210 0.69831 1.00000
  O9 O 0.35070 0.68180 0.95284 1.00000
  O10 O 0.64930 0.31820 0.04716 1.00000
  O11 O 0.38755 0.18896 0.35918 1.00000
  O12 O 0.61245 0.81104 0.64082 1.00000
  O13 O 0.73392 0.87011 0.80606 1.00000
  O14 O 0.26608 0.12989 0.19394 1.00000
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