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LaTiVO6

Alexandria ALEX

Alex-ID: agm005092452 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
LaTiVO6
Alex-ID
agm005092452
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
118.36
ų
Cell a
5.1244
Å
Cell b
5.1245
Å
Cell c
5.2043
Å
α angle
90.00
°
β angle
90.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTiVO6
La
1.00 · 11.1%
Ti
1.00 · 11.1%
V
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-3.2449
eV/atom
Corrected total energy
-80.8940
eV
Raw total energy
-74.9983
eV

Electronic Structure

Indirect band gap
2.6814
eV
Direct band gap
2.6852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

LaVO4 TiO2

Computed at

2022-12-18 09:14:56.181932

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: agm005092452).

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 agm005092452
data_agm005092452
_cell_length_a     5.12438
_cell_length_b     5.12450
_cell_length_c     5.20430
_cell_angle_alpha  89.99988
_cell_angle_beta   90.00509
_cell_angle_gamma  60.00018
_cell_volume       118.35524
_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
  La1 La 0.99998 0.99999 0.98964 1.00000
  Ti1 Ti 0.66665 0.66667 0.54095 1.00000
  V1 V 0.33328 0.33335 0.46192 1.00000
  O1 O 0.00956 0.37055 0.29262 1.00000
  O2 O 0.36996 0.00961 0.70985 1.00000
  O3 O 0.62042 0.36994 0.70983 1.00000
  O4 O 0.00963 0.62039 0.70984 1.00000
  O5 O 0.37046 0.61992 0.29263 1.00000
  O6 O 0.61982 0.00964 0.29261 1.00000
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