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LiAl2Cu3

Alexandria ALEX

Alex-ID: agm005679456 · Space group: Imma (#74)

Basic Information

Formula
LiAl2Cu3
Alex-ID
agm005679456
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
156.92
ų
Cell a
4.0903
Å
Cell b
7.1693
Å
Cell c
7.1693
Å
α angle
116.85
°
β angle
106.67
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2Cu3
Li
2.00 · 16.7%
Al
4.00 · 33.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-45.9366
eV
Raw total energy
-45.9366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0668
eV
DOS at Fermi level
3.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

LiAl3Cu4 LiAlCu2

Computed at

2023-08-22 10:11:50.160654

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: agm005679456).

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 agm005679456
data_agm005679456
_cell_length_a     4.09032
_cell_length_b     7.16929
_cell_length_c     7.16929
_cell_angle_alpha  116.84783
_cell_angle_beta   106.67065
_cell_angle_gamma  106.67066
_cell_volume       156.92152
_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 0.25000 0.41880 0.58120 1.00000
  Li2 Li 0.75000 0.58120 0.41880 1.00000
  Al1 Al 0.25000 0.08532 0.91468 1.00000
  Al2 Al 0.25000 0.74289 0.25711 1.00000
  Al3 Al 0.75000 0.91468 0.08532 1.00000
  Al4 Al 0.75000 0.25711 0.74289 1.00000
  Cu1 Cu 0.50925 0.84385 0.67571 1.00000
  Cu2 Cu 0.00925 0.67571 0.84385 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.49075 0.15615 0.32429 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.99075 0.32429 0.15615 1.00000
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