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Li4Al3Cu4

Alexandria ALEX

Alex-ID: agm005709246 · Space group: Immm (#71)

Basic Information

Formula
Li4Al3Cu4
Alex-ID
agm005709246
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.23
ų
Cell a
2.6444
Å
Cell b
3.8061
Å
Cell c
15.1087
Å
α angle
97.22
°
β angle
95.20
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Al3Cu4
Li
4.00 · 36.4%
Al
3.00 · 27.3%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-36.9276
eV
Raw total energy
-36.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Li3(AlCu)2 LiAlCu2

Computed at

2023-07-02 00:43:15.619766

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: agm005709246).

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 agm005709246
data_agm005709246
_cell_length_a     2.64442
_cell_length_b     3.80612
_cell_length_c     15.10872
_cell_angle_alpha  97.21506
_cell_angle_beta   95.19940
_cell_angle_gamma  90.07915
_cell_volume       150.23157
_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 0.08724 0.08821 0.17622 1.00000
  Li2 Li 0.27426 0.27381 0.54781 1.00000
  Li3 Li 0.72567 0.72622 0.45218 1.00000
  Li4 Li 0.91275 0.91181 0.82378 1.00000
  Al1 Al 0.63737 0.63696 0.27471 1.00000
  Al2 Al 0.36260 0.36307 0.72528 1.00000
  Al3 Al 0.00000 0.00001 0.00000 1.00000
  Cu1 Cu 0.54450 0.54466 0.08832 1.00000
  Cu2 Cu 0.45550 0.45536 0.91168 1.00000
  Cu3 Cu 0.82235 0.82383 0.64675 1.00000
  Cu4 Cu 0.17762 0.17620 0.35324 1.00000
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