Navigation

HEAS Data Platform · Materials Science Database

Li2AlGaNi4

Alexandria ALEX

Alex-ID: agm040358619 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2AlGaNi4
Alex-ID
agm040358619
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.23
ų
Cell a
6.9697
Å
Cell b
6.9697
Å
Cell c
6.9697
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlGaNi4
Li
2.00 · 25.0%
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-36.6419
eV
Raw total energy
-36.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4246
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_367_spg23

Decomposition

Li2AlGaNi4

Computed at

2024-11-15 05:00:15.510095

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: agm040358619).

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 agm040358619
data_agm040358619
_cell_length_a     6.96970
_cell_length_b     6.96970
_cell_length_c     6.96970
_cell_angle_alpha  33.57336
_cell_angle_beta   33.57336
_cell_angle_gamma  33.57336
_cell_volume       92.22588
_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 0.74986 0.74986 0.74986 1.00000
  Li2 Li 0.25014 0.25014 0.25014 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.37505 0.37505 0.37505 1.00000
  Ni2 Ni 0.87468 0.87468 0.87468 1.00000
  Ni3 Ni 0.12532 0.12532 0.12532 1.00000
  Ni4 Ni 0.62495 0.62495 0.62495 1.00000
Get direct link