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LiV5O10

Alexandria ALEX

Alex-ID: agm005241194 · Space group: P1 (#1)

Basic Information

Formula
LiV5O10
Alex-ID
agm005241194
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.57
ų
Cell a
5.1302
Å
Cell b
5.1555
Å
Cell c
7.8672
Å
α angle
71.37
°
β angle
72.79
°
γ angle
79.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV5O10
Li
1.00 · 6.3%
V
5.00 · 31.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-2.4210
eV/atom
Corrected total energy
-135.8245
eV
Raw total energy
-120.3916
eV

Electronic Structure

Indirect band gap
1.4490
eV
Direct band gap
1.5412
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB5C10_22_spg1

Decomposition

Li3VO4 VO2 V3O5

Computed at

2023-05-07 07:15:14.257454

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: agm005241194).

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 agm005241194
data_agm005241194
_cell_length_a     5.13019
_cell_length_b     5.15553
_cell_length_c     7.86723
_cell_angle_alpha  71.36704
_cell_angle_beta   72.78818
_cell_angle_gamma  79.83122
_cell_volume       187.56848
_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 0.38844 0.46383 0.43776 1.00000
  V1 V 0.03960 0.91030 0.69017 1.00000
  V2 V 0.50887 0.98281 0.00964 1.00000
  V3 V 0.01822 0.31523 0.88507 1.00000
  V4 V 0.00040 0.65198 0.13122 1.00000
  V5 V 0.97328 0.05913 0.32883 1.00000
  O1 O 0.22982 0.95056 0.87740 1.00000
  O2 O 0.79817 0.87376 0.54451 1.00000
  O3 O 0.80558 0.65406 0.94542 1.00000
  O4 O 0.24380 0.76895 0.23786 1.00000
  O5 O 0.21298 0.53208 0.68559 1.00000
  O6 O 0.78970 0.43525 0.32240 1.00000
  O7 O 0.77636 0.18401 0.79074 1.00000
  O8 O 0.21458 0.30979 0.07244 1.00000
  O9 O 0.21893 0.11210 0.47565 1.00000
  O10 O 0.78682 0.00951 0.14738 1.00000
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