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Li2CoNi3

Alexandria ALEX

Alex-ID: agm005696206 · Space group: P-1 (#2)

Basic Information

Formula
Li2CoNi3
Alex-ID
agm005696206
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.68
ų
Cell a
4.8129
Å
Cell b
4.9604
Å
Cell c
5.9968
Å
α angle
89.87
°
β angle
102.58
°
γ angle
105.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CoNi3
Li
4.00 · 33.3%
Co
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-55.9345
eV
Raw total energy
-55.9345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.0703
Total magnetisation
6.0376
μB

Additional Information

Prototype ID

AB2C3_1632_spg2

Decomposition

CoNi3 Li5Ni6 Co3Ni

Computed at

2023-08-22 08:28:49.649128

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: agm005696206).

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 agm005696206
data_agm005696206
_cell_length_a     4.81291
_cell_length_b     4.96038
_cell_length_c     5.99681
_cell_angle_alpha  89.86704
_cell_angle_beta   102.57745
_cell_angle_gamma  105.10686
_cell_volume       134.67691
_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 0.39012 0.34495 0.64259 1.00000
  Li2 Li 0.38498 0.84770 0.64607 1.00000
  Li3 Li 0.61502 0.15230 0.35393 1.00000
  Li4 Li 0.60988 0.65505 0.35741 1.00000
  Co1 Co 0.26470 0.31944 0.01945 1.00000
  Co2 Co 0.73530 0.68056 0.98055 1.00000
  Ni1 Ni 0.27703 0.81910 0.02366 1.00000
  Ni2 Ni 0.72297 0.18090 0.97634 1.00000
  Ni3 Ni 0.94380 0.98654 0.69937 1.00000
  Ni4 Ni 0.05477 0.51394 0.30209 1.00000
  Ni5 Ni 0.94523 0.48606 0.69791 1.00000
  Ni6 Ni 0.05620 0.01346 0.30063 1.00000
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