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LiLaV4O12

Alexandria ALEX

Alex-ID: agm005242234 · Space group: Amm2 (#38)

Basic Information

Formula
LiLaV4O12
Alex-ID
agm005242234
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
232.95
ų
Cell a
5.8848
Å
Cell b
5.8848
Å
Cell c
6.9589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaV4O12
Li
1.00 · 5.6%
La
1.00 · 5.6%
V
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-2.5567
eV/atom
Corrected total energy
-148.8348
eV
Raw total energy
-133.6793
eV

Electronic Structure

Indirect band gap
1.1975
eV
Direct band gap
1.1977
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D12_106_spg38

Decomposition

LaV3O9 LiVO3

Computed at

2024-10-15 23:08:06

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: agm005242234).

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 agm005242234
data_agm005242234
_cell_length_a     5.88483
_cell_length_b     5.88483
_cell_length_c     6.95892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84373
_cell_volume       232.95370
_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 0.93968 0.06032 0.50000 1.00000
  La1 La 0.46769 0.53231 0.00000 1.00000
  V1 V 0.45651 0.03033 0.25628 1.00000
  V2 V 0.45651 0.03033 0.74372 1.00000
  V3 V 0.96967 0.54349 0.74372 1.00000
  V4 V 0.96967 0.54349 0.25628 1.00000
  O1 O 0.23511 0.15737 0.25497 1.00000
  O2 O 0.84263 0.76489 0.25497 1.00000
  O3 O 0.84263 0.76489 0.74503 1.00000
  O4 O 0.23511 0.15737 0.74503 1.00000
  O5 O 0.29155 0.70845 0.28289 1.00000
  O6 O 0.69132 0.30868 0.20414 1.00000
  O7 O 0.69132 0.30868 0.79586 1.00000
  O8 O 0.29155 0.70845 0.71711 1.00000
  O9 O 0.50776 0.94478 0.00000 1.00000
  O10 O 0.57948 0.02845 0.50000 1.00000
  O11 O 0.05522 0.49224 0.00000 1.00000
  O12 O 0.97155 0.42052 0.50000 1.00000
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