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LiCa2GaS4

Alexandria ALEX

Alex-ID: agm004870127 · Space group: Imma (#74)

Basic Information

Formula
LiCa2GaS4
Alex-ID
agm004870127
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
320.45
ų
Cell a
7.6312
Å
Cell b
7.6312
Å
Cell c
7.8218
Å
α angle
120.82
°
β angle
120.82
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2GaS4
Li
2.00 · 12.5%
Ca
4.00 · 25.0%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-1.7275
eV/atom
Corrected total energy
-78.5547
eV
Raw total energy
-73.2470
eV

Electronic Structure

Indirect band gap
0.8944
eV
Direct band gap
0.8944
eV
DOS at Fermi level
-0.0114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

LiGaS2 CaS

Computed at

2022-07-17 00:17:11.389004

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: agm004870127).

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 agm004870127
data_agm004870127
_cell_length_a     7.63118
_cell_length_b     7.63118
_cell_length_c     7.82183
_cell_angle_alpha  120.82439
_cell_angle_beta   120.82447
_cell_angle_gamma  87.62480
_cell_volume       320.44927
_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 0.00000 0.50000 0.00001 1.00000
  Li2 Li 1.00000 0.50000 0.49999 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 1.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  S1 S 0.21923 0.76614 0.99272 1.00000
  S2 S 0.73386 0.28078 0.50728 1.00000
  S3 S 0.26614 0.71922 0.49272 1.00000
  S4 S 0.78079 0.23386 0.00728 1.00000
  S5 S 0.75918 0.74093 0.98652 1.00000
  S6 S 0.75907 0.74082 0.51349 1.00000
  S7 S 0.24093 0.25918 0.48652 1.00000
  S8 S 0.24082 0.25907 0.01349 1.00000
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