Navigation

HEAS Data Platform · Materials Science Database

LiNbIn2O6

Alexandria ALEX

Alex-ID: agm004950992 · Space group: R3 (#146)

Basic Information

Formula
LiNbIn2O6
Alex-ID
agm004950992
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
127.17
ų
Cell a
5.4366
Å
Cell b
5.4366
Å
Cell c
5.8767
Å
α angle
62.45
°
β angle
62.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbIn2O6
Li
1.00 · 10.0%
Nb
1.00 · 10.0%
In
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-2.3687
eV/atom
Corrected total energy
-70.9589
eV
Raw total energy
-66.7452
eV

Electronic Structure

Indirect band gap
2.6971
eV
Direct band gap
2.7599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

LiNbO3 In2O3

Computed at

2022-07-26 19:53:55.888700

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: agm004950992).

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 agm004950992
data_agm004950992
_cell_length_a     5.43661
_cell_length_b     5.43656
_cell_length_c     5.87672
_cell_angle_alpha  62.44893
_cell_angle_beta   62.44890
_cell_angle_gamma  59.99628
_cell_volume       127.16866
_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 0.78004 0.78009 0.65970 1.00000
  Nb1 Nb 0.31437 0.31440 0.05686 1.00000
  In1 In 0.52066 0.52065 0.43801 1.00000
  In2 In 0.02712 0.02714 0.91864 1.00000
  O1 O 0.58981 0.24129 0.22341 1.00000
  O2 O 0.24139 0.94551 0.22334 1.00000
  O3 O 0.94552 0.58980 0.22341 1.00000
  O4 O 0.41735 0.69878 0.75729 1.00000
  O5 O 0.69880 0.12655 0.75726 1.00000
  O6 O 0.12654 0.41738 0.75728 1.00000
Get direct link