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KGeS4

Alexandria ALEX

Alex-ID: agm005918554 · Space group: C2/c (#15)

Basic Information

Formula
KGeS4
Alex-ID
agm005918554
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.32
ų
Cell a
5.8643
Å
Cell b
5.3476
Å
Cell c
12.9991
Å
α angle
102.31
°
β angle
103.44
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeS4
K
2.00 · 16.7%
Ge
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.8426
eV/atom
Corrected total energy
-54.5704
eV
Raw total energy
-49.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
5.5757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2685_spg15

Decomposition

KS5 GeS11 K2Ge2S5

Computed at

2023-07-31 12:42:40.272830

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: agm005918554).

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 agm005918554
data_agm005918554
_cell_length_a     5.86434
_cell_length_b     5.34762
_cell_length_c     12.99906
_cell_angle_alpha  102.30966
_cell_angle_beta   103.43884
_cell_angle_gamma  88.09411
_cell_volume       387.31920
_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 0.42003 0.17003 0.84005 1.00000
  K2 K 0.57997 0.82997 0.15995 1.00000
  Ge1 Ge 0.24915 0.49915 0.49829 1.00000
  Ge2 Ge 0.75085 0.50085 0.50171 1.00000
  S1 S 0.13963 0.71778 0.94462 1.00000
  S2 S 0.80499 0.72684 0.94462 1.00000
  S3 S 0.93915 0.67245 0.39858 1.00000
  S4 S 0.06085 0.32755 0.60142 1.00000
  S5 S 0.54057 0.77387 0.60142 1.00000
  S6 S 0.19501 0.27316 0.05538 1.00000
  S7 S 0.45943 0.22613 0.39858 1.00000
  S8 S 0.86037 0.28222 0.05538 1.00000
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