Li2VO4

Alexandria ALEX

Alex-ID: agm005882865 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2VO4

Alex-ID

agm005882865

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

326.66

Å³

Cell a

6.5874

Cell b

8.6311

Cell c

5.8235

α angle

84.71

β angle

84.57

γ angle

83.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2087

eV/atom

Formation energy

-2.1349

eV/atom

Corrected total energy

-190.8931

Raw total energy

-172.9285

Electronic Structure

Indirect band gap

0.2987

Direct band gap

0.3396

DOS at Fermi level

0.9562

Total magnetisation

4.0092

μB

Additional Information

Prototype ID

AB2C4_2809_spg2

Decomposition

Li3VO4 LiVO3 LiO8

Computed at

2023-10-14 11:30:27

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: agm005882865).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005882865
data_agm005882865
_cell_length_a     6.58741
_cell_length_b     8.63111
_cell_length_c     5.82354
_cell_angle_alpha  84.70721
_cell_angle_beta   84.57261
_cell_angle_gamma  83.96828
_cell_volume       326.66277
_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 0.55602 0.15463 0.03879 1.00000
  Li2 Li 0.08937 0.18462 0.91040 1.00000
  Li3 Li 0.94705 0.82723 0.11698 1.00000
  Li4 Li 0.43542 0.78482 0.84178 1.00000
  Li5 Li 0.55295 0.67277 0.38302 1.00000
  Li6 Li 0.06458 0.71518 0.65822 1.00000
  Li7 Li 0.41063 0.31538 0.58960 1.00000
  Li8 Li 0.94398 0.34537 0.46121 1.00000
  V1 V 0.20160 0.01050 0.43444 1.00000
  V2 V 0.69465 0.01543 0.57082 1.00000
  V3 V 0.80535 0.48457 0.92918 1.00000
  V4 V 0.29840 0.48950 0.06556 1.00000
  O1 O 0.17031 0.19002 0.55827 1.00000
  O2 O 0.70952 0.21437 0.51776 1.00000
  O3 O 0.10394 0.01890 0.17442 1.00000
  O4 O 0.55750 0.98418 0.82860 1.00000
  O5 O 0.48832 0.03762 0.34874 1.00000
  O6 O 0.96785 0.94737 0.64482 1.00000
  O7 O 0.32449 0.81642 0.52220 1.00000
  O8 O 0.77647 0.83177 0.42346 1.00000
  O9 O 0.72353 0.66823 0.07654 1.00000
  O10 O 0.17551 0.68358 0.97780 1.00000
  O11 O 0.53215 0.55263 0.85518 1.00000
  O12 O 0.01168 0.46238 0.15126 1.00000
  O13 O 0.94250 0.51582 0.67140 1.00000
  O14 O 0.39606 0.48110 0.32558 1.00000
  O15 O 0.79048 0.28563 0.98224 1.00000
  O16 O 0.32969 0.30998 0.94173 1.00000

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