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LiV3O6

Alexandria ALEX

Alex-ID: agm005270927 · Space group: P1 (#1)

Basic Information

Formula
LiV3O6
Alex-ID
agm005270927
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.51
ų
Cell a
5.3128
Å
Cell b
6.1356
Å
Cell c
5.1168
Å
α angle
120.44
°
β angle
75.85
°
γ angle
128.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV3O6
Li
1.00 · 10.0%
V
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.4532
eV/atom
Corrected total energy
-83.5513
eV
Raw total energy
-74.2915
eV

Electronic Structure

Indirect band gap
0.7434
eV
Direct band gap
0.8118
eV
DOS at Fermi level
-0.0680
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C6_221_spg5

Decomposition

Li3VO4 VO2 V3O5

Computed at

2023-04-21 08:28:02.818653

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: agm005270927).

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 agm005270927
data_agm005270927
_cell_length_a     5.31278
_cell_length_b     6.13561
_cell_length_c     5.11675
_cell_angle_alpha  120.44462
_cell_angle_beta   75.85366
_cell_angle_gamma  128.73657
_cell_volume       111.50734
_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 0.25338 0.92038 0.10933 1.00000
  V1 V 0.25824 0.39086 0.68285 1.00000
  V2 V 0.90979 0.54441 0.48233 1.00000
  V3 V 0.58589 0.73825 0.30451 1.00000
  O1 O 0.48947 0.37167 0.30520 1.00000
  O2 O 0.67779 0.60685 0.85956 1.00000
  O3 O 0.32807 0.74485 0.68638 1.00000
  O4 O 0.03138 0.95795 0.52743 1.00000
  O5 O 0.79702 0.17985 0.42653 1.00000
  O6 O 0.16817 0.54733 0.11429 1.00000
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