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Li3V5O12

Alexandria ALEX

Alex-ID: agm005240255 · Space group: P1 (#1)

Basic Information

Formula
Li3V5O12
Alex-ID
agm005240255
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.78
ų
Cell a
5.0189
Å
Cell b
5.0421
Å
Cell c
9.2277
Å
α angle
94.43
°
β angle
91.93
°
γ angle
111.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V5O12
Li
3.00 · 15.0%
V
5.00 · 25.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-2.4250
eV/atom
Corrected total energy
-159.3330
eV
Raw total energy
-142.4955
eV

Electronic Structure

Indirect band gap
1.3520
eV
Direct band gap
1.3747
eV
DOS at Fermi level
-0.0007
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A3B5C12_51_spg1

Decomposition

Li3VO4 VO2

Computed at

2023-05-08 04:05:00.307797

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: agm005240255).

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 agm005240255
data_agm005240255
_cell_length_a     5.01886
_cell_length_b     5.04211
_cell_length_c     9.22770
_cell_angle_alpha  94.42837
_cell_angle_beta   91.93322
_cell_angle_gamma  111.72798
_cell_volume       215.78473
_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 0.69622 0.95174 0.54174 1.00000
  Li2 Li 0.84866 0.62162 0.99813 1.00000
  Li3 Li 0.08319 0.96516 0.76547 1.00000
  V1 V 0.93290 0.07813 0.24809 1.00000
  V2 V 0.51123 0.01787 0.98516 1.00000
  V3 V 0.00741 0.54443 0.52092 1.00000
  V4 V 0.56479 0.45753 0.27467 1.00000
  V5 V 0.41496 0.55773 0.74920 1.00000
  O1 O 0.71802 0.22492 0.39658 1.00000
  O2 O 0.23955 0.08731 0.15288 1.00000
  O3 O 0.78501 0.31202 0.12893 1.00000
  O4 O 0.46395 0.28499 0.88505 1.00000
  O5 O 0.72481 0.59532 0.64699 1.00000
  O6 O 0.08638 0.28534 0.65170 1.00000
  O7 O 0.25674 0.44629 0.36732 1.00000
  O8 O 0.87881 0.76963 0.38190 1.00000
  O9 O 0.21016 0.70883 0.90449 1.00000
  O10 O 0.61934 0.77245 0.14588 1.00000
  O11 O 0.74588 0.91889 0.88191 1.00000
  O12 O 0.31452 0.81695 0.61848 1.00000
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