Navigation

HEAS Data Platform · Materials Science Database

Li(AlNi)3

Alexandria ALEX

Alex-ID: agm005991863 · Space group: Cmmm (#65)

Basic Information

Formula
Li(AlNi)3
Alex-ID
agm005991863
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.01
ų
Cell a
5.8154
Å
Cell b
5.8154
Å
Cell c
5.5396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AlNi)3
Li
2.00 · 14.3%
Al
6.00 · 42.9%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
-0.3662
eV/atom
Corrected total energy
-66.1305
eV
Raw total energy
-66.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
6.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

AlNi Li

Computed at

2023-08-06 05:03:21.088749

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: agm005991863).

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 agm005991863
data_agm005991863
_cell_length_a     5.81537
_cell_length_b     5.81537
_cell_length_c     5.53963
_cell_angle_alpha  89.99845
_cell_angle_beta   89.99845
_cell_angle_gamma  93.42194
_cell_volume       187.00793
_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 0.33995 0.33995 0.99992 1.00000
  Li2 Li 0.66005 0.66005 0.00008 1.00000
  Al1 Al 0.00000 0.00000 0.74309 1.00000
  Al2 Al 0.49999 0.00002 0.25188 1.00000
  Al3 Al 0.00002 0.49999 0.25188 1.00000
  Al4 Al 0.50001 0.99998 0.74812 1.00000
  Al5 Al 0.99998 0.50001 0.74812 1.00000
  Al6 Al 1.00000 1.00000 0.25691 1.00000
  Ni1 Ni 0.26657 0.26657 0.50000 1.00000
  Ni2 Ni 0.25642 0.74358 0.50000 1.00000
  Ni3 Ni 0.74358 0.25642 0.50000 1.00000
  Ni4 Ni 0.22884 0.77116 1.00000 1.00000
  Ni5 Ni 0.77116 0.22884 0.00000 1.00000
  Ni6 Ni 0.73343 0.73343 0.50000 1.00000
Get direct link