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LiCoNi2

Alexandria ALEX

Alex-ID: agm002844902 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
LiCoNi2
Alex-ID
agm002844902
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
95.40
ų
Cell a
3.4136
Å
Cell b
3.4136
Å
Cell c
8.5351
Å
α angle
78.46
°
β angle
78.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoNi2
Ni
4.00 · 50.0%
Co
2.00 · 25.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4731
eV/atom
Formation energy
0.4387
eV/atom
Corrected total energy
-37.7012
eV
Raw total energy
-37.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6440
Total magnetisation
5.4123
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CoNi3 Li5Ni6 Co3Ni

Computed at

2016-12-29 23:15:23

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: agm002844902).

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 agm002844902
data_agm002844902
_cell_length_a     3.41365
_cell_length_b     3.41365
_cell_length_c     8.53507
_cell_angle_alpha  78.46435
_cell_angle_beta   78.46435
_cell_angle_gamma  90.00000
_cell_volume       95.39880
_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
  Ni1 Ni 0.62358 0.12500 0.25000 1.00000
  Ni2 Ni 0.12642 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.37642 0.75000 1.00000
  Ni4 Ni 0.87500 0.87358 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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