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LiAl2V4O8

Alexandria ALEX

Alex-ID: agm005223799 · Space group: Imm2 (#44)

Basic Information

Formula
LiAl2V4O8
Alex-ID
agm005223799
Elements
4
Sites
15
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
161.51
ų
Cell a
6.0704
Å
Cell b
6.0704
Å
Cell c
6.0704
Å
α angle
119.04
°
β angle
118.01
°
γ angle
92.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2V4O8
Li
1.00 · 6.7%
Al
2.00 · 13.3%
V
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.5804
eV/atom
Formation energy
-2.0648
eV/atom
Corrected total energy
-116.5164
eV
Raw total energy
-104.1701
eV

Electronic Structure

Indirect band gap
0.8594
eV
Direct band gap
0.8962
eV
DOS at Fermi level
-0.0816
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C4D8_131_spg44

Decomposition

LiAlO2 V2O3 LiAl5O8 V

Computed at

2023-05-06 22:16:14.511119

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: agm005223799).

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 agm005223799
data_agm005223799
_cell_length_a     6.07036
_cell_length_b     6.07036
_cell_length_c     6.07036
_cell_angle_alpha  119.03957
_cell_angle_beta   118.01034
_cell_angle_gamma  92.57663
_cell_volume       161.50592
_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 0.87637 0.37637 0.50000 1.00000
  Al1 Al 0.25906 0.00279 0.25627 1.00000
  Al2 Al 0.74651 0.00279 0.74373 1.00000
  V1 V 0.74382 0.52089 0.77707 1.00000
  V2 V 0.27919 0.50832 0.77087 1.00000
  V3 V 0.74382 0.96675 0.22293 1.00000
  V4 V 0.73745 0.50832 0.22913 1.00000
  O1 O 0.00692 0.77311 0.23381 1.00000
  O2 O 0.49915 0.22629 0.72715 1.00000
  O3 O 0.53930 0.77311 0.76619 1.00000
  O4 O 0.99358 0.22558 0.23200 1.00000
  O5 O 0.94124 0.22930 0.71195 1.00000
  O6 O 0.99358 0.76159 0.76800 1.00000
  O7 O 0.49915 0.77200 0.27285 1.00000
  O8 O 0.51735 0.22930 0.28805 1.00000
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