Navigation

HEAS Data Platform · Materials Science Database

LiAl2Ni5

Alexandria ALEX

Alex-ID: agm012713693 · Space group: I4/mmm (#139)

Basic Information

Formula
LiAl2Ni5
Alex-ID
agm012713693
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.26
ų
Cell a
4.9960
Å
Cell b
4.9960
Å
Cell c
4.9960
Å
α angle
117.47
°
β angle
117.47
°
γ angle
94.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2Ni5
Li
1.00 · 12.5%
Al
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.4003
eV/atom
Corrected total energy
-41.5267
eV
Raw total energy
-41.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

Al5Ni11 AlNi3 Li

Computed at

2024-07-21 16:40:09.742567

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: agm012713693).

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 agm012713693
data_agm012713693
_cell_length_a     4.99599
_cell_length_b     4.99599
_cell_length_c     4.99599
_cell_angle_alpha  117.46543
_cell_angle_beta   117.46543
_cell_angle_gamma  94.44910
_cell_volume       91.25594
_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 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.50000 0.50000 0.00000 1.00000
Get direct link