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LiNi3

Alexandria ALEX

Alex-ID: agm005490896 · Space group: Cmcm (#63)

Basic Information

Formula
LiNi3
Alex-ID
agm005490896
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.56
ų
Cell a
4.7331
Å
Cell b
4.7331
Å
Cell c
4.1782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3
Li
2.00 · 25.0%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-37.4530
eV
Raw total energy
-37.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
9.3969
Total magnetisation
2.9167
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

Li5Ni6 LiNi7

Computed at

2023-03-19 01:01:58.250051

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: agm005490896).

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 agm005490896
data_agm005490896
_cell_length_a     4.73311
_cell_length_b     4.73311
_cell_length_c     4.17822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.76547
_cell_volume       93.55744
_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 0.45928 0.54072 0.25000 1.00000
  Li2 Li 0.54072 0.45928 0.75000 1.00000
  Ni1 Ni 0.89875 0.10125 0.75000 1.00000
  Ni2 Ni 0.10125 0.89875 0.25000 1.00000
  Ni3 Ni 0.03223 0.61157 0.75000 1.00000
  Ni4 Ni 0.96777 0.38843 0.25000 1.00000
  Ni5 Ni 0.38843 0.96777 0.75000 1.00000
  Ni6 Ni 0.61157 0.03223 0.25000 1.00000
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