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KGeHS3

Alexandria ALEX

Alex-ID: agm006971607 · Space group: C2/m (#12)

Basic Information

Formula
KGeHS3
Alex-ID
agm006971607
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.70
ų
Cell a
7.7562
Å
Cell b
7.7562
Å
Cell c
6.7395
Å
α angle
66.91
°
β angle
66.91
°
γ angle
56.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeHS3
K
2.00 · 16.7%
Ge
2.00 · 16.7%
H
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.9265
eV/atom
Corrected total energy
-53.8017
eV
Raw total energy
-49.8209
eV

Electronic Structure

Indirect band gap
2.0044
eV
Direct band gap
2.1020
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_3_spg12

Decomposition

H2S K2Ge2S5

Computed at

2024-10-23 06:38:20.809836

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: agm006971607).

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 agm006971607
data_agm006971607
_cell_length_a     7.75617
_cell_length_b     7.75617
_cell_length_c     6.73953
_cell_angle_alpha  66.90829
_cell_angle_beta   66.90829
_cell_angle_gamma  56.17625
_cell_volume       301.70474
_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 0.67938 0.67938 0.27882 1.00000
  K2 K 0.32062 0.32062 0.72118 1.00000
  Ge1 Ge 0.94097 0.94097 0.35364 1.00000
  Ge2 Ge 0.05903 0.05903 0.64636 1.00000
  H1 H 0.25302 0.74698 0.00000 1.00000
  H2 H 0.74698 0.25302 0.00000 1.00000
  S1 S 0.12245 0.12245 0.27079 1.00000
  S2 S 0.14958 0.63809 0.24765 1.00000
  S3 S 0.63809 0.14958 0.24765 1.00000
  S4 S 0.36191 0.85042 0.75235 1.00000
  S5 S 0.85042 0.36191 0.75235 1.00000
  S6 S 0.87755 0.87755 0.72921 1.00000
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