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Li4VNi3O8

Alexandria ALEX

Alex-ID: agm005240418 · Space group: P1 (#1)

Basic Information

Formula
Li4VNi3O8
Alex-ID
agm005240418
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.37
ų
Cell a
6.2327
Å
Cell b
5.9730
Å
Cell c
5.1666
Å
α angle
72.99
°
β angle
69.39
°
γ angle
58.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4VNi3O8
Li
4.00 · 25.0%
V
1.00 · 6.3%
Ni
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-1.5836
eV/atom
Corrected total energy
-99.1286
eV
Raw total energy
-85.3363
eV

Electronic Structure

Indirect band gap
0.8565
eV
Direct band gap
0.8565
eV
DOS at Fermi level
-0.0311
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C4D8_17_spg2

Decomposition

LiNi2O3 LiNi5O6 Li3VO4

Computed at

2023-05-07 08:53:27.328024

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: agm005240418).

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 agm005240418
data_agm005240418
_cell_length_a     6.23273
_cell_length_b     5.97297
_cell_length_c     5.16657
_cell_angle_alpha  72.98525
_cell_angle_beta   69.39349
_cell_angle_gamma  58.04283
_cell_volume       151.37386
_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 0.12751 0.34486 0.46688 1.00000
  Li2 Li 0.20203 0.80868 0.49567 1.00000
  Li3 Li 0.64587 0.83173 0.47969 1.00000
  Li4 Li 0.72725 0.30100 0.51266 1.00000
  V1 V 0.97258 0.04408 0.99223 1.00000
  Ni1 Ni 0.91839 0.57152 0.99607 1.00000
  Ni2 Ni 0.43982 0.56313 0.05192 1.00000
  Ni3 Ni 0.44474 0.05282 0.95639 1.00000
  O1 O 0.50199 0.24411 0.35815 1.00000
  O2 O 0.55623 0.71875 0.23219 1.00000
  O3 O 0.03275 0.72382 0.23447 1.00000
  O4 O 0.31103 0.90152 0.76779 1.00000
  O5 O 0.83098 0.94020 0.78184 1.00000
  O6 O 0.36122 0.37207 0.63420 1.00000
  O7 O 0.80898 0.39441 0.79992 1.00000
  O8 O 0.06892 0.19733 0.20489 1.00000
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