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LiAl2CuS4

Alexandria ALEX

Alex-ID: agm035496770 · Space group: I-4 (#82)

Basic Information

Formula
LiAl2CuS4
Alex-ID
agm035496770
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
154.58
ų
Cell a
6.4837
Å
Cell b
6.4837
Å
Cell c
6.4837
Å
α angle
130.36
°
β angle
130.36
°
γ angle
72.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2CuS4
Li
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.3664
eV/atom
Corrected total energy
-41.0055
eV
Raw total energy
-38.3517
eV

Electronic Structure

Indirect band gap
2.4079
eV
Direct band gap
2.4079
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0617
μB

Additional Information

Prototype ID

ABC2D4_353_spg1

Decomposition

LiAlS2 AlCuS2

Computed at

2025-01-15 01:51:16

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: agm035496770).

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 agm035496770
data_agm035496770
_cell_length_a     6.48369
_cell_length_b     6.48369
_cell_length_c     6.48369
_cell_angle_alpha  130.36328
_cell_angle_beta   130.36328
_cell_angle_gamma  72.82667
_cell_volume       154.58138
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  S1 S 0.89350 0.88343 0.52149 1.00000
  S2 S 0.36194 0.37201 0.47851 1.00000
  S3 S 0.11657 0.63806 0.01007 1.00000
  S4 S 0.62799 0.10650 0.98993 1.00000
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