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V3O10

Alexandria ALEX

Alex-ID: agm005286480 · Space group: P4bm (#100)

Alexandria Database API

Basic Information

Formula
V3O10
Alex-ID
agm005286480
Elements
2
Sites
26
Space group
P4bm (#100)
Crystal system
tetragonal
Volume
412.26
ų
Cell a
8.9969
Å
Cell b
8.9969
Å
Cell c
5.0931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3O10
V
6.00 · 23.1%
O
20.00 · 76.9%

Energy & Stability

Energy above hull
0.4289
eV/atom
Formation energy
-1.4741
eV/atom
Corrected total energy
-192.2030
eV
Raw total energy
-168.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
12.9288
Total magnetisation
10.0594
μB

Additional Information

Prototype ID

A3B10_17_spg100

Decomposition

VO3 O2

Computed at

2023-05-10 18:33:23.019833

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: agm005286480).

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 agm005286480
data_agm005286480
_cell_length_a     8.99693
_cell_length_b     8.99693
_cell_length_c     5.09307
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.25705
_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 0.50000 0.50000 0.24780 1.00000
  V2 V 0.00000 0.00000 0.24780 1.00000
  V3 V 0.13574 0.36426 0.26479 1.00000
  V4 V 0.86426 0.63574 0.26479 1.00000
  V5 V 0.63574 0.13574 0.26479 1.00000
  V6 V 0.36426 0.86426 0.26479 1.00000
  O1 O 0.50000 0.50000 0.56360 1.00000
  O2 O 0.00000 0.00000 0.56360 1.00000
  O3 O 0.31383 0.41414 0.15796 1.00000
  O4 O 0.68617 0.58586 0.15796 1.00000
  O5 O 0.81383 0.08586 0.15796 1.00000
  O6 O 0.18617 0.91414 0.15796 1.00000
  O7 O 0.58586 0.31383 0.15796 1.00000
  O8 O 0.41414 0.68617 0.15796 1.00000
  O9 O 0.91414 0.81383 0.15796 1.00000
  O10 O 0.08586 0.18617 0.15796 1.00000
  O11 O 0.13525 0.36475 0.59617 1.00000
  O12 O 0.86475 0.63525 0.59617 1.00000
  O13 O 0.63525 0.13525 0.59617 1.00000
  O14 O 0.36475 0.86475 0.59617 1.00000
  O15 O 0.00000 0.50000 0.16603 1.00000
  O16 O 0.50000 0.00000 0.16603 1.00000
  O17 O 0.78189 0.28189 0.72861 1.00000
  O18 O 0.21811 0.71811 0.72861 1.00000
  O19 O 0.28189 0.21811 0.72861 1.00000
  O20 O 0.71811 0.78189 0.72861 1.00000
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