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LiV(TeO4)3

Alexandria ALEX

Alex-ID: agm005283387 · Space group: P2 (#3)

Basic Information

Formula
LiV(TeO4)3
Alex-ID
agm005283387
Elements
4
Sites
17
Space group
P2 (#3)
Crystal system
monoclinic
Volume
215.42
ų
Cell a
8.4189
Å
Cell b
4.9309
Å
Cell c
5.1919
Å
α angle
88.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV(TeO4)3
Li
1.00 · 5.9%
V
1.00 · 5.9%
Te
3.00 · 17.6%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.6332
eV/atom
Corrected total energy
-107.7200
eV
Raw total energy
-97.6105
eV

Electronic Structure

Indirect band gap
1.4410
eV
Direct band gap
1.4410
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D12_10_spg3

Decomposition

LiVO3 TeO3

Computed at

2023-05-07 11:21:49.841509

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: agm005283387).

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 agm005283387
data_agm005283387
_cell_length_a     8.41892
_cell_length_b     4.93095
_cell_length_c     5.19187
_cell_angle_alpha  88.19252
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.42438
_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
  Li1 Li 0.29130 0.00000 0.50000 1.00000
  V1 V 0.09088 0.00000 0.00000 1.00000
  Te1 Te 0.40631 0.50000 0.00000 1.00000
  Te2 Te 0.91981 0.00000 0.50000 1.00000
  Te3 Te 0.60473 0.50000 0.50000 1.00000
  O1 O 0.25364 0.75251 0.12122 1.00000
  O2 O 0.57632 0.71046 0.17884 1.00000
  O3 O 0.93512 0.80252 0.18541 1.00000
  O4 O 0.43346 0.28533 0.32687 1.00000
  O5 O 0.08822 0.19918 0.31194 1.00000
  O6 O 0.75828 0.25256 0.36010 1.00000
  O7 O 0.75828 0.74744 0.63990 1.00000
  O8 O 0.08822 0.80082 0.68806 1.00000
  O9 O 0.43346 0.71467 0.67313 1.00000
  O10 O 0.93512 0.19748 0.81459 1.00000
  O11 O 0.57632 0.28954 0.82116 1.00000
  O12 O 0.25364 0.24749 0.87878 1.00000
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