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K3(GaS2)2

Alexandria ALEX

Alex-ID: agm003340960 · Space group: C2/c (#15)

Basic Information

Formula
K3(GaS2)2
Alex-ID
agm003340960
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
518.10
ų
Cell a
7.6076
Å
Cell b
8.3735
Å
Cell c
8.3735
Å
α angle
77.85
°
β angle
84.95
°
γ angle
84.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(GaS2)2
K
6.00 · 33.3%
Ga
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-1.2351
eV/atom
Corrected total energy
-73.9815
eV
Raw total energy
-68.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.5270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_249_spg15

Decomposition

KGaS2 K3GaS3 Ga

Computed at

2022-01-30 05:30:57.683176

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: agm003340960).

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 agm003340960
data_agm003340960
_cell_length_a     7.60756
_cell_length_b     8.37351
_cell_length_c     8.37350
_cell_angle_alpha  77.84671
_cell_angle_beta   84.94940
_cell_angle_gamma  84.94941
_cell_volume       518.10407
_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 0.90617 0.99390 0.26432 1.00000
  K2 K 0.59383 0.73568 0.00610 1.00000
  K3 K 0.09383 0.00610 0.73568 1.00000
  K4 K 0.40617 0.26432 0.99390 1.00000
  K5 K 0.25000 0.60805 0.39195 1.00000
  K6 K 0.75000 0.39195 0.60805 1.00000
  Ga1 Ga 0.42677 0.17728 0.41178 1.00000
  Ga2 Ga 0.07323 0.58821 0.82272 1.00000
  Ga3 Ga 0.57323 0.82272 0.58822 1.00000
  Ga4 Ga 0.92677 0.41179 0.17728 1.00000
  S1 S 0.49180 0.92925 0.31318 1.00000
  S2 S 0.00820 0.68682 0.07075 1.00000
  S3 S 0.50820 0.07075 0.68682 1.00000
  S4 S 0.99180 0.31318 0.92925 1.00000
  S5 S 0.11008 0.26694 0.38173 1.00000
  S6 S 0.38992 0.61827 0.73306 1.00000
  S7 S 0.88992 0.73306 0.61827 1.00000
  S8 S 0.61008 0.38173 0.26694 1.00000
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