Navigation

HEAS Data Platform · Materials Science Database

TaV2O

Alexandria ALEX

Alex-ID: agm002869578 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaV2O
Alex-ID
agm002869578
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
131.55
ų
Cell a
5.8511
Å
Cell b
5.8511
Å
Cell c
5.6465
Å
α angle
58.79
°
β angle
58.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV2O
Ta
2.00 · 25.0%
O
2.00 · 25.0%
V
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2929
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-69.5538
eV
Raw total energy
-61.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5736
Total magnetisation
8.2180
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Ta2VO6 TaV2 V

Computed at

2020-07-06 12:47:42

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: agm002869578).

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 agm002869578
data_agm002869578
_cell_length_a     5.85106
_cell_length_b     5.85106
_cell_length_c     5.64651
_cell_angle_alpha  58.79422
_cell_angle_beta   58.79422
_cell_angle_gamma  90.00000
_cell_volume       131.55104
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  V1 V 0.50338 0.12500 0.25000 1.00000
  V2 V 0.24662 0.62500 0.25000 1.00000
  V3 V 0.37500 0.49662 0.75000 1.00000
  V4 V 0.87500 0.75338 0.75000 1.00000
Get direct link