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LiCoNi

Alexandria ALEX

Alex-ID: agm005690885 · Space group: P4/nmm (#129)

Basic Information

Formula
LiCoNi
Alex-ID
agm005690885
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
72.79
ų
Cell a
2.5203
Å
Cell b
2.5207
Å
Cell c
11.7268
Å
α angle
77.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoNi
Li
2.00 · 33.3%
Co
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
0.0323
eV/atom
Corrected total energy
-29.4494
eV
Raw total energy
-29.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.6744
Total magnetisation
3.9803
μB

Additional Information

Prototype ID

ABC_2228_spg8

Decomposition

Co LiNi

Computed at

2023-06-17 18:34:47.505306

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: agm005690885).

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 agm005690885
data_agm005690885
_cell_length_a     2.52032
_cell_length_b     2.52067
_cell_length_c     11.72684
_cell_angle_alpha  77.68452
_cell_angle_beta   90.00032
_cell_angle_gamma  90.00002
_cell_volume       72.78523
_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 0.75001 0.36482 0.38728 1.00000
  Li2 Li 0.24999 0.63518 0.61272 1.00000
  Co1 Co 0.75000 0.67360 0.07611 1.00000
  Co2 Co 0.25000 0.32640 0.92389 1.00000
  Ni1 Ni 0.74999 0.97188 0.77712 1.00000
  Ni2 Ni 0.25001 0.02812 0.22288 1.00000
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