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LiAl3Cu

Alexandria ALEX

Alex-ID: agm005774409 · Space group: P2_1/c (#14)

Basic Information

Formula
LiAl3Cu
Alex-ID
agm005774409
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
308.83
ų
Cell a
8.2378
Å
Cell b
7.0842
Å
Cell c
6.7329
Å
α angle
90.00
°
β angle
128.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Cu
Li
4.00 · 20.0%
Al
12.00 · 60.0%
Cu
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-70.8568
eV
Raw total energy
-70.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.0679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4841_spg14

Decomposition

Li(Al2Cu)2 LiAl19 LiAl

Computed at

2023-07-04 13:56:24.995770

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: agm005774409).

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 agm005774409
data_agm005774409
_cell_length_a     8.23777
_cell_length_b     7.08418
_cell_length_c     6.73289
_cell_angle_alpha  90.00000
_cell_angle_beta   128.18682
_cell_angle_gamma  90.00000
_cell_volume       308.83252
_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 0.27167 0.41512 0.32491 1.00000
  Li2 Li 0.72833 0.58488 0.67509 1.00000
  Li3 Li 0.22833 0.91512 0.67509 1.00000
  Li4 Li 0.77167 0.08488 0.32491 1.00000
  Al1 Al 0.33747 0.10869 0.08061 1.00000
  Al2 Al 0.66253 0.89131 0.91939 1.00000
  Al3 Al 0.16253 0.60869 0.91939 1.00000
  Al4 Al 0.83747 0.39131 0.08061 1.00000
  Al5 Al 0.57854 0.42465 0.23437 1.00000
  Al6 Al 0.42146 0.57535 0.76563 1.00000
  Al7 Al 0.92146 0.92465 0.76563 1.00000
  Al8 Al 0.07854 0.07535 0.23437 1.00000
  Al9 Al 0.88665 0.68259 0.39729 1.00000
  Al10 Al 0.11335 0.31741 0.60271 1.00000
  Al11 Al 0.61335 0.18259 0.60271 1.00000
  Al12 Al 0.38665 0.81741 0.39729 1.00000
  Cu1 Cu 0.50885 0.77633 0.14070 1.00000
  Cu2 Cu 0.49115 0.22367 0.85930 1.00000
  Cu3 Cu 0.99115 0.27633 0.85930 1.00000
  Cu4 Cu 0.00885 0.72367 0.14070 1.00000
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