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Li4NbO5

Alexandria ALEX

Alex-ID: agm002218554 · Space group: I4/m (#87)

Basic Information

Formula
Li4NbO5
Alex-ID
agm002218554
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
93.85
ų
Cell a
4.1549
Å
Cell b
5.1865
Å
Cell c
5.1860
Å
α angle
80.77
°
β angle
66.41
°
γ angle
66.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NbO5
Nb
1.00 · 10.0%
O
5.00 · 50.0%
Li
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-2.4348
eV/atom
Corrected total energy
-66.8640
eV
Raw total energy
-63.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.9875
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Li8Nb2O9 Li3NbO4 LiO8

Computed at

2018-07-11 15:28:43

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: agm002218554).

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 agm002218554
data_agm002218554
_cell_length_a     4.15493
_cell_length_b     5.18650
_cell_length_c     5.18602
_cell_angle_alpha  80.77084
_cell_angle_beta   66.41323
_cell_angle_gamma  66.39899
_cell_volume       93.85295
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.91191 0.80539 0.37094 1.00000
  O2 O 0.71756 0.37089 0.19455 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.08809 0.19461 0.62906 1.00000
  O5 O 0.28244 0.62911 0.80545 1.00000
  Li1 Li 0.81036 0.60446 0.77459 1.00000
  Li2 Li 0.18964 0.39554 0.22541 1.00000
  Li3 Li 0.41491 0.77466 0.39558 1.00000
  Li4 Li 0.58509 0.22534 0.60442 1.00000
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