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LiAl3Ni2

Alexandria ALEX

Alex-ID: agm005679530 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LiAl3Ni2
Alex-ID
agm005679530
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
105.21
ų
Cell a
2.7929
Å
Cell b
6.5954
Å
Cell c
6.5954
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Ni2
Li
1.00 · 16.7%
Al
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3262
eV/atom
Formation energy
-0.2018
eV/atom
Corrected total energy
-25.9288
eV
Raw total energy
-25.9288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

LiAl2Ni AlNi

Computed at

2023-08-22 10:08:29.357208

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: agm005679530).

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 agm005679530
data_agm005679530
_cell_length_a     2.79291
_cell_length_b     6.59544
_cell_length_c     6.59544
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.21425
_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
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.33333 0.66667 1.00000
  Ni2 Ni 0.50000 0.66667 0.33333 1.00000
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