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LiV2O5

Alexandria ALEX

Alex-ID: agm005236443 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
LiV2O5
Alex-ID
agm005236443
Elements
3
Sites
32
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
363.22
ų
Cell a
2.9115
Å
Cell b
10.8482
Å
Cell c
11.5002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2O5
Li
4.00 · 12.5%
V
8.00 · 25.0%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.6637
eV/atom
Formation energy
-1.7890
eV/atom
Corrected total energy
-237.0164
eV
Raw total energy
-209.5146
eV

Electronic Structure

Indirect band gap
0.6336
eV
Direct band gap
0.6817
eV
DOS at Fermi level
-0.4822
Total magnetisation
3.9515
μB

Additional Information

Prototype ID

AB2C5_2740_spg36

Decomposition

LiV2O5

Computed at

2024-10-15 21:26:52

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: agm005236443).

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 agm005236443
data_agm005236443
_cell_length_a     2.91147
_cell_length_b     10.84815
_cell_length_c     11.50018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.22227
_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 0.00000 0.17179 0.24311 1.00000
  Li2 Li 0.00000 0.82821 0.74311 1.00000
  Li3 Li 0.50000 0.32821 0.74311 1.00000
  Li4 Li 0.50000 0.67179 0.24311 1.00000
  V1 V 0.50000 0.56128 0.87783 1.00000
  V2 V 0.00000 0.93872 0.37783 1.00000
  V3 V 0.50000 0.43872 0.37783 1.00000
  V4 V 0.50000 0.86412 0.96986 1.00000
  V5 V 0.50000 0.13588 0.46986 1.00000
  V6 V 0.00000 0.06128 0.87783 1.00000
  V7 V 0.00000 0.36412 0.96986 1.00000
  V8 V 0.00000 0.63588 0.46986 1.00000
  O1 O 0.00000 0.75548 0.58772 1.00000
  O2 O 0.00000 0.37205 0.12888 1.00000
  O3 O 0.00000 0.54599 0.99001 1.00000
  O4 O 0.00000 0.22708 0.85742 1.00000
  O5 O 0.50000 0.72708 0.85742 1.00000
  O6 O 0.00000 0.77292 0.35742 1.00000
  O7 O 0.50000 0.27292 0.35742 1.00000
  O8 O 0.00000 0.45401 0.49001 1.00000
  O9 O 0.50000 0.95401 0.49001 1.00000
  O10 O 0.00000 0.54642 0.30747 1.00000
  O11 O 0.00000 0.62795 0.62888 1.00000
  O12 O 0.50000 0.95358 0.80747 1.00000
  O13 O 0.00000 0.24452 0.08772 1.00000
  O14 O 0.50000 0.04642 0.30747 1.00000
  O15 O 0.00000 0.45358 0.80747 1.00000
  O16 O 0.50000 0.25548 0.58772 1.00000
  O17 O 0.50000 0.87205 0.12888 1.00000
  O18 O 0.50000 0.74452 0.08772 1.00000
  O19 O 0.50000 0.04599 0.99001 1.00000
  O20 O 0.50000 0.12795 0.62888 1.00000
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