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Li3NbFe3O8

Alexandria ALEX

Alex-ID: agm005252964 · Space group: C2/m (#12)

Basic Information

Formula
Li3NbFe3O8
Alex-ID
agm005252964
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.81
ų
Cell a
6.0315
Å
Cell b
6.0315
Å
Cell c
5.9616
Å
α angle
60.79
°
β angle
60.79
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NbFe3O8
Li
3.00 · 20.0%
Nb
1.00 · 6.7%
Fe
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-2.1170
eV/atom
Corrected total energy
-112.6203
eV
Raw total energy
-98.8030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
3.7851
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3C3D8_42_spg12

Decomposition

LiFe3O4 Li2NbFe3O8 Li3NbO4

Computed at

2023-05-06 21:57:10.531371

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: agm005252964).

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 agm005252964
data_agm005252964
_cell_length_a     6.03148
_cell_length_b     6.03148
_cell_length_c     5.96156
_cell_angle_alpha  60.79339
_cell_angle_beta   60.79339
_cell_angle_gamma  58.90313
_cell_volume       153.81068
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72450 0.72450 0.29565 1.00000
  O2 O 0.76379 0.76379 0.73657 1.00000
  O3 O 0.25764 0.74875 0.72540 1.00000
  O4 O 0.74875 0.25764 0.72540 1.00000
  O5 O 0.25125 0.74236 0.27460 1.00000
  O6 O 0.74236 0.25125 0.27460 1.00000
  O7 O 0.23621 0.23621 0.26343 1.00000
  O8 O 0.27550 0.27550 0.70435 1.00000
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