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Li5Fe(Ni2O5)2

Alexandria ALEX

Alex-ID: agm021229529 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li5Fe(Ni2O5)2
Alex-ID
agm021229529
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.56
ų
Cell a
2.9260
Å
Cell b
5.0188
Å
Cell c
11.8382
Å
α angle
95.57
°
β angle
93.92
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe(Ni2O5)2
Li
5.00 · 25.0%
Fe
1.00 · 5.0%
Ni
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-1.4326
eV/atom
Corrected total energy
-119.4020
eV
Raw total energy
-100.9901
eV

Electronic Structure

Indirect band gap
0.4111
eV
Direct band gap
0.6243
eV
DOS at Fermi level
-0.0879
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB4C5D10_19_spg12

Decomposition

Li2FeNiO4 LiNiO2

Computed at

2025-01-02 16:41:29

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: agm021229529).

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 agm021229529
data_agm021229529
_cell_length_a     2.92600
_cell_length_b     5.01883
_cell_length_c     11.83816
_cell_angle_alpha  95.56951
_cell_angle_beta   93.92342
_cell_angle_gamma  91.09047
_cell_volume       172.56044
_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 0.90491 0.30085 0.79857 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.09509 0.69915 0.20143 1.00000
  Li4 Li 0.69515 0.90159 0.40013 1.00000
  Li5 Li 0.30485 0.09841 0.59987 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.58303 0.20536 0.19975 1.00000
  Ni2 Ni 0.19489 0.40168 0.40004 1.00000
  Ni3 Ni 0.80511 0.59832 0.59996 1.00000
  Ni4 Ni 0.41697 0.79464 0.80025 1.00000
  O1 O 0.38276 0.47056 0.69922 1.00000
  O2 O 0.99389 0.66689 0.89868 1.00000
  O3 O 0.52360 0.88356 0.09657 1.00000
  O4 O 0.16425 0.07762 0.29957 1.00000
  O5 O 0.77551 0.27445 0.49998 1.00000
  O6 O 0.47640 0.11644 0.90343 1.00000
  O7 O 0.00611 0.33311 0.10132 1.00000
  O8 O 0.61724 0.52944 0.30078 1.00000
  O9 O 0.22449 0.72555 0.50002 1.00000
  O10 O 0.83575 0.92238 0.70043 1.00000
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