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Li4Fe5Ni3O16

Alexandria ALEX

Alex-ID: agm005277919 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Li4Fe5Ni3O16
Alex-ID
agm005277919
Elements
4
Sites
28
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.99
ų
Cell a
5.8086
Å
Cell b
5.8086
Å
Cell c
9.4351
Å
α angle
89.50
°
β angle
89.50
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe5Ni3O16
Li
4.00 · 14.3%
Fe
5.00 · 17.9%
Ni
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-1.4780
eV/atom
Corrected total energy
-188.0346
eV
Raw total energy
-156.6410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
5.0399
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

A3B4C5D16_0_spg8

Decomposition

LiFeNi3O5 LiFeO2 LiO8 Fe2O3

Computed at

2023-05-11 11:32:04.060413

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: agm005277919).

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 agm005277919
data_agm005277919
_cell_length_a     5.80863
_cell_length_b     5.80863
_cell_length_c     9.43511
_cell_angle_alpha  89.50227
_cell_angle_beta   89.50227
_cell_angle_gamma  59.75332
_cell_volume       274.99108
_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 0.67243 0.67243 0.10753 1.00000
  Li2 Li 0.99606 0.99606 0.00346 1.00000
  Li3 Li 0.99212 0.99212 0.50411 1.00000
  Li4 Li 0.33388 0.33388 0.60842 1.00000
  Fe1 Fe 0.83359 0.34089 0.78621 1.00000
  Fe2 Fe 0.65934 0.65934 0.50905 1.00000
  Fe3 Fe 0.34089 0.83359 0.78621 1.00000
  Fe4 Fe 0.16885 0.16885 0.28496 1.00000
  Fe5 Fe 0.33815 0.33815 0.00898 1.00000
  Ni1 Ni 0.83125 0.83125 0.78488 1.00000
  Ni2 Ni 0.66000 0.16893 0.28583 1.00000
  Ni3 Ni 0.16893 0.66000 0.28583 1.00000
  O1 O 0.82556 0.31930 0.39961 1.00000
  O2 O 0.51698 0.51698 0.66888 1.00000
  O3 O 0.66247 0.66247 0.89337 1.00000
  O4 O 0.00576 0.00576 0.69192 1.00000
  O5 O 0.99181 0.99181 0.19242 1.00000
  O6 O 0.31930 0.82556 0.39961 1.00000
  O7 O 0.96219 0.50511 0.65877 1.00000
  O8 O 0.50511 0.96219 0.65877 1.00000
  O9 O 0.16437 0.16437 0.89867 1.00000
  O10 O 0.83422 0.83422 0.39463 1.00000
  O11 O 0.49468 0.04023 0.15992 1.00000
  O12 O 0.04023 0.49468 0.15992 1.00000
  O13 O 0.33966 0.33966 0.39129 1.00000
  O14 O 0.67650 0.17782 0.89907 1.00000
  O15 O 0.48385 0.48385 0.17063 1.00000
  O16 O 0.17782 0.67650 0.89907 1.00000
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