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LiAl2S

Alexandria ALEX

Alex-ID: agm002845477 · Space group: I-42d (#122)

Basic Information

Formula
LiAl2S
Alex-ID
agm002845477
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.46
ų
Cell a
7.5073
Å
Cell b
7.5073
Å
Cell c
5.9026
Å
α angle
50.51
°
β angle
50.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2S
S
2.00 · 25.0%
Al
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4819
eV/atom
Formation energy
-0.4455
eV/atom
Corrected total energy
-30.6285
eV
Raw total energy
-29.3016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2S LiAlS2 Al

Computed at

2016-01-13 16:26:23

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: agm002845477).

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 agm002845477
data_agm002845477
_cell_length_a     7.50730
_cell_length_b     7.50730
_cell_length_c     5.90263
_cell_angle_alpha  50.51110
_cell_angle_beta   50.51110
_cell_angle_gamma  90.00000
_cell_volume       145.46044
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.67122 0.12500 0.25000 1.00000
  Al2 Al 0.07878 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.32878 0.75000 1.00000
  Al4 Al 0.87500 0.92122 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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