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KH7S2

Alexandria ALEX

Alex-ID: agm006199092 · Space group: P-1 (#2)

Basic Information

Formula
KH7S2
Alex-ID
agm006199092
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.71
ų
Cell a
5.2792
Å
Cell b
9.2646
Å
Cell c
17.5898
Å
α angle
36.75
°
β angle
54.78
°
γ angle
24.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH7S2
H
7.00 · 70.0%
K
1.00 · 10.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-35.3411
eV
Raw total energy
-34.0142
eV

Electronic Structure

Indirect band gap
2.8405
eV
Direct band gap
2.8405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1258_spg2

Decomposition

H3S KH3S H2

Computed at

2023-12-05 03:31:16

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: agm006199092).

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 agm006199092
data_agm006199092
_cell_length_a     5.27920
_cell_length_b     9.26456
_cell_length_c     17.58984
_cell_angle_alpha  36.75339
_cell_angle_beta   54.78056
_cell_angle_gamma  24.03045
_cell_volume       161.70503
_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
  H1 H 0.50000 0.50000 0.50001 1.00000
  H2 H 0.48035 0.69409 0.42083 1.00000
  H3 H 0.49650 0.86722 0.33433 1.00000
  H4 H 0.50350 0.13278 0.66567 1.00000
  H5 H 0.36087 0.50610 0.31150 1.00000
  H6 H 0.63913 0.49390 0.68850 1.00000
  H7 H 0.51965 0.30591 0.57916 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  S1 S 0.45094 0.88854 0.79847 1.00000
  S2 S 0.54906 0.11146 0.20153 1.00000
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