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Li3NbV2O6

Alexandria ALEX

Alex-ID: agm005274285 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3NbV2O6
Alex-ID
agm005274285
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.82
ų
Cell a
6.0321
Å
Cell b
6.1692
Å
Cell c
6.7418
Å
α angle
104.04
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NbV2O6
Li
6.00 · 25.0%
Nb
2.00 · 8.3%
V
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-2.4681
eV/atom
Corrected total energy
-186.8304
eV
Raw total energy
-171.6749
eV

Electronic Structure

Indirect band gap
0.2107
eV
Direct band gap
0.3574
eV
DOS at Fermi level
1.5839
Total magnetisation
10.0200
μB

Additional Information

Prototype ID

AB2C3D6_45_spg2

Decomposition

LiVO2 LiNbO2

Computed at

2023-05-09 16:00:11.501649

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: agm005274285).

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 agm005274285
data_agm005274285
_cell_length_a     6.03213
_cell_length_b     6.16924
_cell_length_c     6.74183
_cell_angle_alpha  104.03974
_cell_angle_beta   102.94160
_cell_angle_gamma  90.00285
_cell_volume       236.81839
_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 0.75162 0.50014 0.99880 1.00000
  Li2 Li 0.24838 0.49986 0.00120 1.00000
  Li3 Li 0.91482 0.17627 0.66411 1.00000
  Li4 Li 0.41861 0.19075 0.65639 1.00000
  Li5 Li 0.08518 0.82373 0.33589 1.00000
  Li6 Li 0.58139 0.80925 0.34361 1.00000
  Nb1 Nb 0.72505 0.99976 0.00010 1.00000
  Nb2 Nb 0.27495 0.00024 0.99990 1.00000
  V1 V 0.91613 0.65860 0.66641 1.00000
  V2 V 0.58205 0.33343 0.32528 1.00000
  V3 V 0.41795 0.66657 0.67472 1.00000
  V4 V 0.08387 0.34140 0.33359 1.00000
  O1 O 0.67626 0.90950 0.67824 1.00000
  O2 O 0.16184 0.90917 0.68053 1.00000
  O3 O 0.83816 0.09083 0.31947 1.00000
  O4 O 0.32374 0.09050 0.32176 1.00000
  O5 O 0.84263 0.57337 0.34410 1.00000
  O6 O 0.32897 0.56989 0.34395 1.00000
  O7 O 0.15737 0.42663 0.65590 1.00000
  O8 O 0.67103 0.43011 0.65605 1.00000
  O9 O 0.00266 0.23783 0.00937 1.00000
  O10 O 0.49692 0.26202 0.98730 1.00000
  O11 O 0.99734 0.76217 0.99063 1.00000
  O12 O 0.50308 0.73798 0.01270 1.00000
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