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Li2GaNi3

Alexandria ALEX

Alex-ID: agm005693899 · Space group: R-3m (#166)

Basic Information

Formula
Li2GaNi3
Alex-ID
agm005693899
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.16
ų
Cell a
4.8311
Å
Cell b
4.8311
Å
Cell c
4.8061
Å
α angle
90.07
°
β angle
120.04
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GaNi3
Li
2.00 · 33.3%
Ga
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-25.4418
eV
Raw total energy
-25.4418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3143
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

LiGaNi2 LiNi

Computed at

2023-08-22 07:39:14.383294

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: agm005693899).

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 agm005693899
data_agm005693899
_cell_length_a     4.83108
_cell_length_b     4.83108
_cell_length_c     4.80607
_cell_angle_alpha  90.07263
_cell_angle_beta   120.04119
_cell_angle_gamma  120.04684
_cell_volume       79.16021
_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 0.76124 0.38042 0.14167 1.00000
  Li2 Li 0.23876 0.61958 0.85833 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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