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Li3V4NiO12

Alexandria ALEX

Alex-ID: agm005270907 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Li3V4NiO12
Alex-ID
agm005270907
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
245.52
ų
Cell a
6.8024
Å
Cell b
6.8024
Å
Cell c
5.8362
Å
α angle
73.09
°
β angle
73.09
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3V4NiO12
Li
3.00 · 15.0%
V
4.00 · 20.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
-2.2353
eV/atom
Corrected total energy
-152.2041
eV
Raw total energy
-134.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.6327
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C4D12_115_spg1

Decomposition

LiV2O5 V2Ni3O8 LiVO3 Li3VO4

Computed at

2023-05-08 03:12:34.223032

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: agm005270907).

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 agm005270907
data_agm005270907
_cell_length_a     6.80241
_cell_length_b     6.80241
_cell_length_c     5.83620
_cell_angle_alpha  73.08881
_cell_angle_beta   73.08881
_cell_angle_gamma  78.97039
_cell_volume       245.52096
_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 0.91292 0.08708 0.50000 1.00000
  Li2 Li 0.72394 0.27606 0.00000 1.00000
  Li3 Li 0.26717 0.73283 0.50000 1.00000
  V1 V 0.61822 0.80961 0.01303 1.00000
  V2 V 0.19039 0.38178 0.98697 1.00000
  V3 V 0.80938 0.62068 0.51170 1.00000
  V4 V 0.37932 0.19062 0.48830 1.00000
  Ni1 Ni 0.07708 0.92292 0.00000 1.00000
  O1 O 0.99287 0.79226 0.39205 1.00000
  O2 O 0.20774 0.00713 0.60795 1.00000
  O3 O 0.92544 0.38182 0.50702 1.00000
  O4 O 0.61818 0.07456 0.49298 1.00000
  O5 O 0.78900 0.99412 0.92029 1.00000
  O6 O 0.00588 0.21100 0.07971 1.00000
  O7 O 0.61444 0.67783 0.33908 1.00000
  O8 O 0.32217 0.38556 0.66092 1.00000
  O9 O 0.69084 0.60607 0.83531 1.00000
  O10 O 0.39393 0.30916 0.16469 1.00000
  O11 O 0.36529 0.90384 0.04093 1.00000
  O12 O 0.09616 0.63471 0.95907 1.00000
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