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LiAl2CdS4

Alexandria ALEX

Alex-ID: agm004851908 · Space group: Fmm2 (#42)

Basic Information

Formula
LiAl2CdS4
Alex-ID
agm004851908
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
174.89
ų
Cell a
5.6589
Å
Cell b
5.6589
Å
Cell c
6.6653
Å
α angle
112.16
°
β angle
112.16
°
γ angle
96.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2CdS4
Li
1.00 · 12.5%
Al
2.00 · 25.0%
Cd
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-1.1958
eV/atom
Corrected total energy
-36.4044
eV
Raw total energy
-33.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2822
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_383_spg69

Decomposition

Al2CdS4 LiAlS2 Cd

Computed at

2022-07-16 21:57:27.152564

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: agm004851908).

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 agm004851908
data_agm004851908
_cell_length_a     5.65887
_cell_length_b     5.65887
_cell_length_c     6.66528
_cell_angle_alpha  112.15537
_cell_angle_beta   112.15537
_cell_angle_gamma  96.40885
_cell_volume       174.88511
_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 0.50202 0.50202 0.00403 1.00000
  Al1 Al 0.76068 0.26068 0.52136 1.00000
  Al2 Al 0.26068 0.76068 0.52136 1.00000
  Cd1 Cd 0.00371 0.00371 0.00741 1.00000
  S1 S 0.59465 0.59465 0.70967 1.00000
  S2 S 0.38828 0.87526 0.26354 1.00000
  S3 S 0.87526 0.38828 0.26354 1.00000
  S4 S 0.11502 0.11502 0.70967 1.00000
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