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LiV2O5

Alexandria ALEX

Alex-ID: agm003220134 · Space group: Cmcm (#63)

Basic Information

Formula
LiV2O5
Alex-ID
agm003220134
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.17
ų
Cell a
3.6603
Å
Cell b
5.3641
Å
Cell c
11.4420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2O5
Li
2.00 · 12.5%
O
10.00 · 62.5%
V
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-2.3952
eV/atom
Corrected total energy
-128.2076
eV
Raw total energy
-114.4567
eV

Electronic Structure

Indirect band gap
0.2769
eV
Direct band gap
0.3634
eV
DOS at Fermi level
0.9052
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C5_3_spg63

Decomposition

LiV2O5

Computed at

2021-12-06 10:26:43.859528

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: agm003220134).

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 agm003220134
data_agm003220134
_cell_length_a     3.66034
_cell_length_b     5.36408
_cell_length_c     11.44195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.94939
_cell_volume       211.17462
_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 0.90333 0.80667 0.75000 1.00000
  Li2 Li 0.09667 0.19333 0.25000 1.00000
  O1 O 0.95363 0.90727 0.12637 1.00000
  O2 O 0.71525 0.43051 0.25000 1.00000
  O3 O 0.28475 0.56949 0.75000 1.00000
  O4 O 0.23954 0.47909 0.07087 1.00000
  O5 O 0.04637 0.09273 0.62637 1.00000
  O6 O 0.95363 0.90727 0.37363 1.00000
  O7 O 0.76046 0.52091 0.92913 1.00000
  O8 O 0.76046 0.52091 0.57087 1.00000
  O9 O 0.23954 0.47909 0.42913 1.00000
  O10 O 0.04637 0.09273 0.87363 1.00000
  V1 V 0.20622 0.41243 0.60175 1.00000
  V2 V 0.20622 0.41243 0.89825 1.00000
  V3 V 0.79379 0.58757 0.10175 1.00000
  V4 V 0.79379 0.58757 0.39825 1.00000
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