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Li4FeCo(NiO4)2

Alexandria ALEX

Alex-ID: agm010347632 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li4FeCo(NiO4)2
Alex-ID
agm010347632
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.47
ų
Cell a
2.8980
Å
Cell b
5.0978
Å
Cell c
10.0734
Å
α angle
99.34
°
β angle
89.76
°
γ angle
106.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4FeCo(NiO4)2
Li
4.00 · 25.0%
Fe
1.00 · 6.3%
Co
1.00 · 6.3%
Ni
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.6297
eV/atom
Corrected total energy
-100.5498
eV
Raw total energy
-85.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.3713
Total magnetisation
6.9979
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

LiNiO2 Li3FeCoNiO6

Computed at

2024-12-28 03:30:00

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: agm010347632).

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 agm010347632
data_agm010347632
_cell_length_a     2.89799
_cell_length_b     5.09779
_cell_length_c     10.07344
_cell_angle_alpha  99.33979
_cell_angle_beta   89.75768
_cell_angle_gamma  106.75240
_cell_volume       140.47055
_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 0.00090 0.99703 0.00166 1.00000
  Li2 Li 0.50076 0.00180 0.74960 1.00000
  Li3 Li 0.00096 0.00699 0.50141 1.00000
  Li4 Li 0.49817 0.99324 0.24690 1.00000
  Fe1 Fe 0.25162 0.50390 0.37512 1.00000
  Co1 Co 0.74871 0.50756 0.62904 1.00000
  Ni1 Ni 0.74933 0.49224 0.12197 1.00000
  Ni2 Ni 0.24940 0.49564 0.87153 1.00000
  O1 O 0.84487 0.71771 0.80715 1.00000
  O2 O 0.35969 0.72648 0.57086 1.00000
  O3 O 0.87310 0.74204 0.31712 1.00000
  O4 O 0.36218 0.71400 0.04681 1.00000
  O5 O 0.63756 0.28125 0.45161 1.00000
  O6 O 0.13195 0.26105 0.19156 1.00000
  O7 O 0.65055 0.26592 0.92680 1.00000
  O8 O 0.14025 0.29316 0.69087 1.00000
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