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LiV5O10

Alexandria ALEX

Alex-ID: agm005248159 · Space group: C2 (#5)

Basic Information

Formula
LiV5O10
Alex-ID
agm005248159
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
178.82
ų
Cell a
7.3850
Å
Cell b
7.3850
Å
Cell c
5.5675
Å
α angle
80.26
°
β angle
80.26
°
γ angle
138.07
°

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
0.0572
eV/atom
Formation energy
-2.4224
eV/atom
Corrected total energy
-135.8467
eV
Raw total energy
-120.4138
eV

Electronic Structure

Indirect band gap
0.4069
eV
Direct band gap
0.4618
eV
DOS at Fermi level
-0.0706
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB5C10_13_spg5

Decomposition

Li3VO4 VO2 V3O5

Computed at

2023-05-07 05:14:58.416301

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: agm005248159).

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 agm005248159
data_agm005248159
_cell_length_a     7.38503
_cell_length_b     7.38503
_cell_length_c     5.56755
_cell_angle_alpha  80.26076
_cell_angle_beta   80.26076
_cell_angle_gamma  138.06501
_cell_volume       178.81609
_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 0.01672 0.98328 0.00000 1.00000
  V1 V 0.40510 0.59490 0.00000 1.00000
  V2 V 0.79138 0.20862 0.00000 1.00000
  V3 V 0.70950 0.29050 0.50000 1.00000
  V4 V 0.10485 0.89515 0.50000 1.00000
  V5 V 0.48706 0.51294 0.50000 1.00000
  O1 O 0.17886 0.37380 0.79488 1.00000
  O2 O 0.58839 0.98511 0.80679 1.00000
  O3 O 0.92427 0.52520 0.71308 1.00000
  O4 O 0.32861 0.14006 0.68943 1.00000
  O5 O 0.71568 0.72625 0.71762 1.00000
  O6 O 0.47480 0.07573 0.28692 1.00000
  O7 O 0.85994 0.67139 0.31057 1.00000
  O8 O 0.27375 0.28432 0.28238 1.00000
  O9 O 0.62620 0.82114 0.20512 1.00000
  O10 O 0.01489 0.41161 0.19321 1.00000
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