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Li7Nb2Fe3O16

Alexandria ALEX

Alex-ID: agm005232178 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li7Nb2Fe3O16
Alex-ID
agm005232178
Elements
4
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
294.04
ų
Cell a
5.8665
Å
Cell b
5.9290
Å
Cell c
9.6852
Å
α angle
90.60
°
β angle
90.90
°
γ angle
119.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7Nb2Fe3O16
Li
7.00 · 25.0%
Nb
2.00 · 7.1%
Fe
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-2.0742
eV/atom
Corrected total energy
-196.3328
eV
Raw total energy
-176.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.3821
Total magnetisation
10.4741
μB

Additional Information

Prototype ID

A2B3C7D16_0_spg8

Decomposition

Li2NbFe3O8 LiFeO2 LiO8 Li3NbO4

Computed at

2023-05-11 15:15:46.483765

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: agm005232178).

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 agm005232178
data_agm005232178
_cell_length_a     5.86651
_cell_length_b     5.92903
_cell_length_c     9.68521
_cell_angle_alpha  90.60472
_cell_angle_beta   90.90454
_cell_angle_gamma  119.17500
_cell_volume       294.03860
_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 0.81865 0.15606 0.78996 1.00000
  Li2 Li 0.68844 0.35550 0.09791 1.00000
  Li3 Li 0.99081 0.98699 0.00213 1.00000
  Li4 Li 0.00221 0.99811 0.50985 1.00000
  Li5 Li 0.33747 0.16098 0.79335 1.00000
  Li6 Li 0.16692 0.34185 0.28678 1.00000
  Li7 Li 0.33443 0.67808 0.60161 1.00000
  Nb1 Nb 0.64713 0.29012 0.51551 1.00000
  Nb2 Nb 0.32991 0.65717 0.99955 1.00000
  Fe1 Fe 0.82267 0.64565 0.78233 1.00000
  Fe2 Fe 0.66258 0.82405 0.28294 1.00000
  Fe3 Fe 0.17200 0.83607 0.28358 1.00000
  O1 O 0.82668 0.15657 0.40567 1.00000
  O2 O 0.50860 0.03696 0.64528 1.00000
  O3 O 0.68656 0.36501 0.88882 1.00000
  O4 O 0.97048 0.96141 0.69773 1.00000
  O5 O 0.98470 0.98252 0.19400 1.00000
  O6 O 0.32478 0.15136 0.40142 1.00000
  O7 O 0.96356 0.50285 0.65395 1.00000
  O8 O 0.54154 0.51251 0.65721 1.00000
  O9 O 0.16988 0.32656 0.93080 1.00000
  O10 O 0.82157 0.67671 0.39690 1.00000
  O11 O 0.50633 0.54439 0.16268 1.00000
  O12 O 0.05241 0.56139 0.15905 1.00000
  O13 O 0.35437 0.69704 0.38640 1.00000
  O14 O 0.65955 0.80722 0.90427 1.00000
  O15 O 0.50959 0.97571 0.16324 1.00000
  O16 O 0.14650 0.81116 0.89924 1.00000
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