Navigation

HEAS Data Platform · Materials Science Database

LiCd2GaS4

Alexandria ALEX

Alex-ID: agm039726537 · Space group: I-42m (#121)

Basic Information

Formula
LiCd2GaS4
Alex-ID
agm039726537
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
185.92
ų
Cell a
6.8979
Å
Cell b
6.8979
Å
Cell c
6.8979
Å
α angle
130.41
°
β angle
130.41
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd2GaS4
Li
1.00 · 12.5%
Cd
2.00 · 25.0%
Ga
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.1577
eV/atom
Corrected total energy
-32.5616
eV
Raw total energy
-29.9078
eV

Electronic Structure

Indirect band gap
1.9550
eV
Direct band gap
1.9550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

LiGaS2 CdS

Computed at

2024-12-03 10:03:42

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: agm039726537).

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 agm039726537
data_agm039726537
_cell_length_a     6.89791
_cell_length_b     6.89791
_cell_length_c     6.89791
_cell_angle_alpha  130.40683
_cell_angle_beta   130.40683
_cell_angle_gamma  72.75721
_cell_volume       185.91897
_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
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  S1 S 0.12512 0.12512 0.47495 1.00000
  S2 S 0.34983 0.87488 0.00000 1.00000
  S3 S 0.87488 0.34983 0.00000 1.00000
  S4 S 0.65017 0.65017 0.52505 1.00000
Get direct link