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LiV4(NiO6)2

Alexandria ALEX

Alex-ID: agm005245590 · Space group: P1 (#1)

Basic Information

Formula
LiV4(NiO6)2
Alex-ID
agm005245590
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.76
ų
Cell a
5.7419
Å
Cell b
6.7379
Å
Cell c
6.9353
Å
α angle
81.73
°
β angle
76.11
°
γ angle
72.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV4(NiO6)2
Li
1.00 · 5.3%
V
4.00 · 21.1%
Ni
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-2.0657
eV/atom
Corrected total energy
-148.7029
eV
Raw total energy
-129.2194
eV

Electronic Structure

Indirect band gap
1.0054
eV
Direct band gap
1.1038
eV
DOS at Fermi level
-0.0178
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4D12_16_spg5

Decomposition

LiV2O5 V2Ni2O7

Computed at

2023-05-07 21:29:17.697627

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: agm005245590).

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 agm005245590
data_agm005245590
_cell_length_a     5.74192
_cell_length_b     6.73792
_cell_length_c     6.93526
_cell_angle_alpha  81.72739
_cell_angle_beta   76.10677
_cell_angle_gamma  72.57462
_cell_volume       247.76057
_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 0.17216 0.29304 0.77745 1.00000
  V1 V 0.74307 0.62226 0.78819 1.00000
  V2 V 0.20461 0.83841 0.59930 1.00000
  V3 V 0.76510 0.18223 0.38099 1.00000
  V4 V 0.24558 0.37859 0.20890 1.00000
  Ni1 Ni 0.76176 0.08099 0.91290 1.00000
  Ni2 Ni 0.26812 0.91753 0.07474 1.00000
  O1 O 0.64436 0.81401 0.95806 1.00000
  O2 O 0.79001 0.37327 0.90297 1.00000
  O3 O 0.14794 0.99161 0.81390 1.00000
  O4 O 0.52856 0.66166 0.63935 1.00000
  O5 O 0.80714 0.04376 0.60389 1.00000
  O6 O 0.05587 0.60955 0.65873 1.00000
  O7 O 0.93321 0.37677 0.33065 1.00000
  O8 O 0.28516 0.93412 0.35805 1.00000
  O9 O 0.44142 0.30844 0.39432 1.00000
  O10 O 0.86508 0.02705 0.18923 1.00000
  O11 O 0.23634 0.62003 0.11498 1.00000
  O12 O 0.35453 0.21668 0.01338 1.00000
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