Navigation

HEAS Data Platform · Materials Science Database

K2LaGaS4

Alexandria ALEX

Alex-ID: agm004870165 · Space group: C2/c (#15)

Basic Information

Formula
K2LaGaS4
Alex-ID
agm004870165
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
426.06
ų
Cell a
8.3591
Å
Cell b
8.3591
Å
Cell c
8.6631
Å
α angle
119.58
°
β angle
119.58
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LaGaS4
K
4.00 · 25.0%
La
2.00 · 12.5%
Ga
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
-1.5795
eV/atom
Corrected total energy
-78.6137
eV
Raw total energy
-73.3060
eV

Electronic Structure

Indirect band gap
0.9754
eV
Direct band gap
0.9754
eV
DOS at Fermi level
-0.0248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

KLaS2 KGaS2

Computed at

2023-01-30 18:43:41.541779

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: agm004870165).

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 agm004870165
data_agm004870165
_cell_length_a     8.35907
_cell_length_b     8.35908
_cell_length_c     8.66308
_cell_angle_alpha  119.57756
_cell_angle_beta   119.57765
_cell_angle_gamma  91.90505
_cell_volume       426.06052
_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
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  La1 La 0.00000 0.50000 0.00001 1.00000
  La2 La 1.00000 0.50000 0.49999 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.99999 0.00000 1.00000 1.00000
  S1 S 0.21381 0.74028 0.97034 1.00000
  S2 S 0.75971 0.28620 0.52966 1.00000
  S3 S 0.24028 0.71380 0.47034 1.00000
  S4 S 0.78621 0.25972 0.02966 1.00000
  S5 S 0.80515 0.79566 0.99626 1.00000
  S6 S 0.70433 0.69485 0.50374 1.00000
  S7 S 0.29566 0.30516 0.49626 1.00000
  S8 S 0.19485 0.20434 0.00374 1.00000
Get direct link