Navigation

HEAS Data Platform · Materials Science Database

Li2V5O10

Alexandria ALEX

Alex-ID: agm003281998 · Space group: P1 (#1)

Basic Information

Formula
Li2V5O10
Alex-ID
agm003281998
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
193.22
ų
Cell a
5.1249
Å
Cell b
5.2006
Å
Cell c
7.7470
Å
α angle
76.40
°
β angle
78.05
°
γ angle
77.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2V5O10
Li
2.00 · 11.8%
V
5.00 · 29.4%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-2.4391
eV/atom
Corrected total energy
-140.4667
eV
Raw total energy
-125.0338
eV

Electronic Structure

Indirect band gap
1.0222
eV
Direct band gap
1.0483
eV
DOS at Fermi level
-0.0235
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A2B5C10_3_spg1

Decomposition

Li3VO4 VO2 V3O5

Computed at

2022-01-14 02:16:59

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: agm003281998).

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 agm003281998
data_agm003281998
_cell_length_a     5.12488
_cell_length_b     5.20064
_cell_length_c     7.74703
_cell_angle_alpha  76.40178
_cell_angle_beta   78.05281
_cell_angle_gamma  77.42423
_cell_volume       193.21588
_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 0.54056 0.78376 0.39835 1.00000
  Li2 Li 0.46002 0.20446 0.60333 1.00000
  V1 V 0.49723 0.99925 0.00289 1.00000
  V2 V 0.01671 0.86154 0.68567 1.00000
  V3 V 0.98207 0.13162 0.31575 1.00000
  V4 V 0.96183 0.31136 0.89095 1.00000
  V5 V 0.04131 0.69239 0.10500 1.00000
  O1 O 0.22163 0.95703 0.86315 1.00000
  O2 O 0.78184 0.05574 0.12966 1.00000
  O3 O 0.77794 0.93012 0.51189 1.00000
  O4 O 0.21758 0.06474 0.49657 1.00000
  O5 O 0.79218 0.67671 0.92896 1.00000
  O6 O 0.19950 0.32264 0.05800 1.00000
  O7 O 0.27207 0.82587 0.22150 1.00000
  O8 O 0.73354 0.19578 0.78413 1.00000
  O9 O 0.17333 0.51420 0.68740 1.00000
  O10 O 0.83066 0.47278 0.31679 1.00000
Get direct link