Navigation

HEAS Data Platform · Materials Science Database

Li2Ga3Ni

Alexandria ALEX

Alex-ID: agm005693893 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ga3Ni
Alex-ID
agm005693893
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.79
ų
Cell a
4.0566
Å
Cell b
6.3746
Å
Cell c
7.0890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga3Ni
Li
4.00 · 33.3%
Ga
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.2950
eV/atom
Corrected total energy
-40.9395
eV
Raw total energy
-40.9395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.1481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Li2Ga2Ni Li5Ga4 Ga3Ni2

Computed at

2023-08-22 07:47:30.044476

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: agm005693893).

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 agm005693893
data_agm005693893
_cell_length_a     4.05655
_cell_length_b     6.37461
_cell_length_c     7.08900
_cell_angle_alpha  89.99961
_cell_angle_beta   89.99876
_cell_angle_gamma  71.44708
_cell_volume       173.78689
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.33466 0.33069 0.50000 1.00000
  Li4 Li 0.66534 0.66931 0.50000 1.00000
  Ga1 Ga 0.83182 0.33636 0.77708 1.00000
  Ga2 Ga 0.50001 0.00000 0.22419 1.00000
  Ga3 Ga 0.16818 0.66364 0.22292 1.00000
  Ga4 Ga 0.83182 0.33636 0.22292 1.00000
  Ga5 Ga 0.16818 0.66364 0.77708 1.00000
  Ga6 Ga 0.49999 1.00000 0.77581 1.00000
  Ni1 Ni 0.33153 0.33694 0.00000 1.00000
  Ni2 Ni 0.66847 0.66306 1.00000 1.00000
Get direct link