Navigation

HEAS Data Platform · Materials Science Database

LiAlCu

Alexandria ALEX

Alex-ID: agm005583437 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
LiAlCu
Alex-ID
agm005583437
Elements
3
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
168.05
ų
Cell a
2.7115
Å
Cell b
7.6243
Å
Cell c
8.1290
Å
α angle
89.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlCu
Li
4.00 · 33.3%
Al
4.00 · 33.3%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-40.4837
eV
Raw total energy
-40.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
3.0438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7629_spg59

Decomposition

Li2Al2Cu LiAlCu2

Computed at

2023-06-17 18:06:44.319663

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: agm005583437).

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 agm005583437
data_agm005583437
_cell_length_a     2.71146
_cell_length_b     7.62435
_cell_length_c     8.12901
_cell_angle_alpha  89.91726
_cell_angle_beta   90.00017
_cell_angle_gamma  89.99987
_cell_volume       168.05196
_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 0.24792 0.93231 0.62500 1.00000
  Li2 Li 0.25208 0.93231 0.12500 1.00000
  Li3 Li 0.75208 0.06769 0.37500 1.00000
  Li4 Li 0.74792 0.06769 0.87500 1.00000
  Al1 Al 0.75082 0.61222 0.12515 1.00000
  Al2 Al 0.74918 0.61222 0.62515 1.00000
  Al3 Al 0.24918 0.38778 0.87485 1.00000
  Al4 Al 0.25082 0.38778 0.37485 1.00000
  Cu1 Cu 0.74722 0.26874 0.62490 1.00000
  Cu2 Cu 0.24722 0.73125 0.87510 1.00000
  Cu3 Cu 0.25278 0.73126 0.37510 1.00000
  Cu4 Cu 0.75278 0.26875 0.12490 1.00000
Get direct link