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LiVO3

Alexandria ALEX

Alex-ID: agm005273940 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiVO3
Alex-ID
agm005273940
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.98
ų
Cell a
7.9166
Å
Cell b
7.9166
Å
Cell c
5.7188
Å
α angle
69.78
°
β angle
69.78
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVO3
Li
4.00 · 20.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.4366
eV/atom
Corrected total energy
-152.3594
eV
Raw total energy
-137.2039
eV

Electronic Structure

Indirect band gap
2.6535
eV
Direct band gap
2.7043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_617_spg72

Decomposition

LiVO3

Computed at

2023-05-08 07:33:39.447535

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: agm005273940).

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 agm005273940
data_agm005273940
_cell_length_a     7.91656
_cell_length_b     7.91656
_cell_length_c     5.71882
_cell_angle_alpha  69.77523
_cell_angle_beta   69.77523
_cell_angle_gamma  90.74074
_cell_volume       311.98490
_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 0.28848 0.71152 0.75000 1.00000
  Li2 Li 0.71152 0.28848 0.25000 1.00000
  Li3 Li 0.71568 0.28432 0.75000 1.00000
  Li4 Li 0.28432 0.71568 0.25000 1.00000
  V1 V 0.86982 0.69067 0.74217 1.00000
  V2 V 0.13018 0.30933 0.25783 1.00000
  V3 V 0.30933 0.13018 0.75783 1.00000
  V4 V 0.69067 0.86982 0.24217 1.00000
  O1 O 0.31779 0.90565 0.89138 1.00000
  O2 O 0.09435 0.68221 0.60862 1.00000
  O3 O 0.68221 0.09435 0.10862 1.00000
  O4 O 0.24867 0.52131 0.11250 1.00000
  O5 O 0.16761 0.20528 0.01342 1.00000
  O6 O 0.52131 0.24867 0.61250 1.00000
  O7 O 0.90565 0.31779 0.39138 1.00000
  O8 O 0.47869 0.75133 0.38750 1.00000
  O9 O 0.79472 0.83239 0.48658 1.00000
  O10 O 0.75133 0.47869 0.88750 1.00000
  O11 O 0.20528 0.16761 0.51342 1.00000
  O12 O 0.83239 0.79472 0.98658 1.00000
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