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Li5Fe2Co(NiO5)2

Alexandria ALEX

Alex-ID: agm010770962 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li5Fe2Co(NiO5)2
Alex-ID
agm010770962
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.65
ų
Cell a
5.0994
Å
Cell b
5.9448
Å
Cell c
6.5668
Å
α angle
103.73
°
β angle
96.67
°
γ angle
107.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Fe2Co(NiO5)2
Li
5.00 · 25.0%
Fe
2.00 · 10.0%
Co
1.00 · 5.0%
Ni
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.7221
eV/atom
Corrected total energy
-129.2094
eV
Raw total energy
-110.5185
eV

Electronic Structure

Indirect band gap
0.4627
eV
Direct band gap
0.6308
eV
DOS at Fermi level
-0.1658
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C2D5E10_2_spg1

Decomposition

Li2FeNiO4 Li3FeCoNiO6

Computed at

2024-12-08 15:15:35

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: agm010770962).

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 agm010770962
data_agm010770962
_cell_length_a     5.09936
_cell_length_b     5.94477
_cell_length_c     6.56680
_cell_angle_alpha  103.73204
_cell_angle_beta   96.67415
_cell_angle_gamma  107.46411
_cell_volume       180.65148
_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 0.21265 0.90513 0.39335 1.00000
  Li2 Li 0.98925 0.49266 0.99568 1.00000
  Li3 Li 0.79709 0.10173 0.59914 1.00000
  Li4 Li 0.63024 0.70336 0.21197 1.00000
  Li5 Li 0.38070 0.29911 0.80160 1.00000
  Fe1 Fe 0.20023 0.39959 0.39829 1.00000
  Fe2 Fe 0.39789 0.79701 0.79664 1.00000
  Co1 Co 0.00096 0.00344 0.00303 1.00000
  Ni1 Ni 0.59899 0.19858 0.20003 1.00000
  Ni2 Ni 0.79977 0.60063 0.60117 1.00000
  O1 O 0.50057 0.25443 0.48046 1.00000
  O2 O 0.29271 0.88110 0.09097 1.00000
  O3 O 0.11231 0.45802 0.69569 1.00000
  O4 O 0.91103 0.05064 0.28012 1.00000
  O5 O 0.71490 0.68341 0.90758 1.00000
  O6 O 0.88617 0.51909 0.29742 1.00000
  O7 O 0.71099 0.13353 0.92099 1.00000
  O8 O 0.48670 0.74427 0.50212 1.00000
  O9 O 0.27828 0.32383 0.09643 1.00000
  O10 O 0.09858 0.95043 0.72733 1.00000
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