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Li5V3(NiO5)2

Alexandria ALEX

Alex-ID: agm005247274 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li5V3(NiO5)2
Alex-ID
agm005247274
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.82
ų
Cell a
5.0661
Å
Cell b
5.8516
Å
Cell c
7.8209
Å
α angle
109.79
°
β angle
70.88
°
γ angle
117.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5V3(NiO5)2
Li
5.00 · 25.0%
V
3.00 · 15.0%
Ni
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
-2.0231
eV/atom
Corrected total energy
-138.5370
eV
Raw total energy
-122.1401
eV

Electronic Structure

Indirect band gap
1.2768
eV
Direct band gap
1.3718
eV
DOS at Fermi level
-0.0010
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

A2B3C5D10_35_spg2

Decomposition

LiV2O5 V2Ni3O8 Li3VO4 Ni

Computed at

2023-05-08 04:53:48.927661

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: agm005247274).

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 agm005247274
data_agm005247274
_cell_length_a     5.06605
_cell_length_b     5.85159
_cell_length_c     7.82089
_cell_angle_alpha  109.78714
_cell_angle_beta   70.87541
_cell_angle_gamma  117.21751
_cell_volume       189.82069
_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 0.76759 0.53314 0.42558 1.00000
  Li2 Li 0.60039 0.44662 0.76662 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.39961 0.55338 0.23338 1.00000
  Li5 Li 0.23241 0.46686 0.57442 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.80350 0.96775 0.87719 1.00000
  V3 V 0.19650 0.03225 0.12281 1.00000
  Ni1 Ni 0.39848 0.98513 0.68521 1.00000
  Ni2 Ni 0.60152 0.01487 0.31479 1.00000
  O1 O 0.20555 0.22619 0.94606 1.00000
  O2 O 0.36173 0.78097 0.87252 1.00000
  O3 O 0.55733 0.76391 0.45699 1.00000
  O4 O 0.06709 0.23430 0.32518 1.00000
  O5 O 0.84023 0.24890 0.77124 1.00000
  O6 O 0.15977 0.75110 0.22876 1.00000
  O7 O 0.93291 0.76570 0.67482 1.00000
  O8 O 0.44267 0.23609 0.54301 1.00000
  O9 O 0.63827 0.21903 0.12748 1.00000
  O10 O 0.79445 0.77381 0.05394 1.00000
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