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LiVO3

Alexandria ALEX

Alex-ID: agm085172012 · Space group: Cmcm (#63)

Basic Information

Formula
LiVO3
Alex-ID
agm085172012
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.69
ų
Cell a
5.2012
Å
Cell b
5.3544
Å
Cell c
5.6570
Å
α angle
118.32
°
β angle
89.95
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVO3
Li
2.00 · 20.0%
V
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4460
eV/atom
Corrected total energy
-76.2739
eV
Raw total energy
-68.6962
eV

Electronic Structure

Indirect band gap
2.4106
eV
Direct band gap
2.4295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10228_spg9

Decomposition

LiVO3

Computed at

2025-02-27 15:36:44

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: agm085172012).

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 agm085172012
data_agm085172012
_cell_length_a     5.20120
_cell_length_b     5.35441
_cell_length_c     5.65704
_cell_angle_alpha  118.31973
_cell_angle_beta   89.95497
_cell_angle_gamma  90.12883
_cell_volume       138.68900
_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 0.09996 0.57777 0.65546 1.00000
  Li2 Li 0.59992 0.42228 0.34456 1.00000
  V1 V 0.60004 0.06139 0.62233 1.00000
  V2 V 0.09997 0.93863 0.37769 1.00000
  O1 O 0.60017 0.22688 0.95167 1.00000
  O2 O 0.09997 0.77305 0.04831 1.00000
  O3 O 0.34984 0.77021 0.49992 1.00000
  O4 O 0.85010 0.22931 0.49911 1.00000
  O5 O 0.35015 0.22982 0.50012 1.00000
  O6 O 0.84989 0.77066 0.50082 1.00000
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