Navigation

HEAS Data Platform · Materials Science Database

V(TeO3)2

Alexandria ALEX

Alex-ID: agm005688325 · Space group: C2/c (#15)

Basic Information

Formula
V(TeO3)2
Alex-ID
agm005688325
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
286.66
ų
Cell a
5.4819
Å
Cell b
7.2990
Å
Cell c
7.2990
Å
α angle
79.81
°
β angle
93.24
°
γ angle
93.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(TeO3)2
V
2.00 · 11.1%
Te
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
-1.6553
eV/atom
Corrected total energy
-120.0971
eV
Raw total energy
-108.3056
eV

Electronic Structure

Indirect band gap
1.3122
eV
Direct band gap
1.3122
eV
DOS at Fermi level
-0.0003
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_883_spg15

Decomposition

VTeO4 TeO2

Computed at

2023-07-09 03:15:38.094092

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: agm005688325).

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 agm005688325
data_agm005688325
_cell_length_a     5.48186
_cell_length_b     7.29900
_cell_length_c     7.29895
_cell_angle_alpha  79.80964
_cell_angle_beta   93.24342
_cell_angle_gamma  93.24315
_cell_volume       286.65658
_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 0.25000 0.06879 0.93121 1.00000
  V2 V 0.75000 0.93121 0.06879 1.00000
  Te1 Te 0.29891 0.61227 0.82906 1.00000
  Te2 Te 0.20109 0.17094 0.38773 1.00000
  Te3 Te 0.70109 0.38773 0.17094 1.00000
  Te4 Te 0.79891 0.82906 0.61227 1.00000
  O1 O 0.49750 0.66902 0.60354 1.00000
  O2 O 0.00250 0.39646 0.33098 1.00000
  O3 O 0.50250 0.33098 0.39646 1.00000
  O4 O 0.99750 0.60354 0.66902 1.00000
  O5 O 0.85208 0.88525 0.35506 1.00000
  O6 O 0.64792 0.64494 0.11475 1.00000
  O7 O 0.14792 0.11475 0.64494 1.00000
  O8 O 0.35208 0.35506 0.88525 1.00000
  O9 O 0.04738 0.85576 0.94821 1.00000
  O10 O 0.45262 0.05179 0.14424 1.00000
  O11 O 0.95262 0.14424 0.05179 1.00000
  O12 O 0.54738 0.94821 0.85576 1.00000
Get direct link