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Li5Fe(Ni2O5)2

Alexandria ALEX

Alex-ID: agm010771430 · Space group: P1 (#1)

Basic Information

Formula
Li5Fe(Ni2O5)2
Alex-ID
agm010771430
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.37
ų
Cell a
5.0236
Å
Cell b
5.8755
Å
Cell c
6.5498
Å
α angle
103.34
°
β angle
97.34
°
γ angle
105.65
°

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
0.0307
eV/atom
Formation energy
-1.4720
eV/atom
Corrected total energy
-120.1902
eV
Raw total energy
-101.7782
eV

Electronic Structure

Indirect band gap
0.5846
eV
Direct band gap
0.7332
eV
DOS at Fermi level
-0.2405
Total magnetisation
0.9796
μB

Additional Information

Prototype ID

AB4C5D10_23_spg2

Decomposition

Li2FeNiO4 LiNiO2

Computed at

2024-12-03 10:32:12

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: agm010771430).

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 agm010771430
data_agm010771430
_cell_length_a     5.02363
_cell_length_b     5.87551
_cell_length_c     6.54979
_cell_angle_alpha  103.34292
_cell_angle_beta   97.34321
_cell_angle_gamma  105.64697
_cell_volume       177.37101
_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 0.20122 0.90164 0.41320 1.00000
  Li2 Li 0.01279 0.50710 0.00534 1.00000
  Li3 Li 0.77427 0.08759 0.58481 1.00000
  Li4 Li 0.59881 0.69219 0.19397 1.00000
  Li5 Li 0.40727 0.30243 0.79922 1.00000
  Fe1 Fe 0.99876 0.99435 0.00091 1.00000
  Ni1 Ni 0.19744 0.40925 0.40569 1.00000
  Ni2 Ni 0.40074 0.79968 0.80086 1.00000
  Ni3 Ni 0.59940 0.20036 0.20004 1.00000
  Ni4 Ni 0.80071 0.59983 0.59566 1.00000
  O1 O 0.49755 0.25763 0.47949 1.00000
  O2 O 0.30038 0.84579 0.07559 1.00000
  O3 O 0.13291 0.47975 0.70110 1.00000
  O4 O 0.88847 0.06865 0.29396 1.00000
  O5 O 0.68599 0.66691 0.89272 1.00000
  O6 O 0.90960 0.54078 0.29667 1.00000
  O7 O 0.67838 0.12191 0.90392 1.00000
  O8 O 0.49069 0.75042 0.52523 1.00000
  O9 O 0.30615 0.33352 0.11652 1.00000
  O10 O 0.11849 0.94021 0.71509 1.00000
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