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LiAl3Ni

Alexandria ALEX

Alex-ID: agm005774426 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiAl3Ni
Alex-ID
agm005774426
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
303.09
ų
Cell a
4.1384
Å
Cell b
8.8092
Å
Cell c
8.8092
Å
α angle
89.77
°
β angle
76.45
°
γ angle
76.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Ni
Li
4.00 · 20.0%
Al
12.00 · 60.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.2266
eV/atom
Corrected total energy
-80.2698
eV
Raw total energy
-80.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
7.4602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4865_spg74

Decomposition

LiAl3Ni

Computed at

2023-07-07 19:18:08.179266

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: agm005774426).

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 agm005774426
data_agm005774426
_cell_length_a     4.13839
_cell_length_b     8.80923
_cell_length_c     8.80923
_cell_angle_alpha  89.76945
_cell_angle_beta   76.45209
_cell_angle_gamma  76.45209
_cell_volume       303.08625
_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 0.00287 0.32171 0.17294 1.00000
  Li2 Li 0.50287 0.17294 0.32171 1.00000
  Li3 Li 0.49713 0.82706 0.67829 1.00000
  Li4 Li 0.99713 0.67829 0.82706 1.00000
  Al1 Al 0.63511 0.20273 0.02756 1.00000
  Al2 Al 0.13511 0.02756 0.20273 1.00000
  Al3 Al 0.86489 0.97244 0.79727 1.00000
  Al4 Al 0.36489 0.79727 0.97244 1.00000
  Al5 Al 0.86684 0.29585 0.47150 1.00000
  Al6 Al 0.36684 0.47150 0.29585 1.00000
  Al7 Al 0.63316 0.52850 0.70415 1.00000
  Al8 Al 0.13316 0.70415 0.52850 1.00000
  Al9 Al 0.87344 0.62071 0.13160 1.00000
  Al10 Al 0.37344 0.13160 0.62071 1.00000
  Al11 Al 0.62656 0.86840 0.37929 1.00000
  Al12 Al 0.12656 0.37929 0.86840 1.00000
  Ni1 Ni 0.25000 0.74783 0.25217 1.00000
  Ni2 Ni 0.25000 0.09629 0.90371 1.00000
  Ni3 Ni 0.75000 0.25217 0.74783 1.00000
  Ni4 Ni 0.75000 0.90371 0.09629 1.00000
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