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Li2Nb2O5

Alexandria ALEX

Alex-ID: agm005567862 · Space group: Imma (#74)

Basic Information

Formula
Li2Nb2O5
Alex-ID
agm005567862
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
210.04
ų
Cell a
4.9267
Å
Cell b
5.3797
Å
Cell c
8.7237
Å
α angle
107.96
°
β angle
106.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Nb2O5
Li
4.00 · 22.2%
Nb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
-2.5857
eV/atom
Corrected total energy
-144.0589
eV
Raw total energy
-137.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
7.0311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_320_spg74

Decomposition

LiNbO3 LiNbO2

Computed at

2023-06-02 23:25:50.338838

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: agm005567862).

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 agm005567862
data_agm005567862
_cell_length_a     4.92673
_cell_length_b     5.37974
_cell_length_c     8.72373
_cell_angle_alpha  107.95920
_cell_angle_beta   106.40201
_cell_angle_gamma  90.00001
_cell_volume       210.03887
_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 1.00000 0.09301 1.00000 1.00000
  Li2 Li 0.50000 0.59301 1.00000 1.00000
  Li3 Li 0.66370 0.84314 0.50000 1.00000
  Li4 Li 0.33630 0.34314 0.50000 1.00000
  Nb1 Nb 0.91773 0.46081 0.73596 1.00000
  Nb2 Nb 0.08227 0.72485 0.26404 1.00000
  Nb3 Nb 0.31823 0.96081 0.73596 1.00000
  Nb4 Nb 0.68177 0.22485 0.26404 1.00000
  O1 O 0.80796 0.90082 0.11585 1.00000
  O2 O 0.19204 0.78496 0.88415 1.00000
  O3 O 0.80789 0.40082 0.11585 1.00000
  O4 O 0.19211 0.28496 0.88415 1.00000
  O5 O 0.59698 0.68981 0.69407 1.00000
  O6 O 0.40302 0.99575 0.30593 1.00000
  O7 O 0.59709 0.18981 0.69407 1.00000
  O8 O 0.40291 0.49575 0.30593 1.00000
  O9 O 0.08725 0.84285 0.50000 1.00000
  O10 O 0.91275 0.34285 0.50000 1.00000
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