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K2HS2

Alexandria ALEX

Alex-ID: agm003397152 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2HS2
Alex-ID
agm003397152
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
291.31
ų
Cell a
4.4704
Å
Cell b
7.4737
Å
Cell c
9.0010
Å
α angle
90.00
°
β angle
104.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HS2
K
4.00 · 40.0%
H
2.00 · 20.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2718
eV/atom
Formation energy
-0.8664
eV/atom
Corrected total energy
-36.0616
eV
Raw total energy
-33.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
12.1909
Total magnetisation
2.0519
μB

Additional Information

Prototype ID

AB2C2_1792_spg36

Decomposition

KHS KS

Computed at

2022-02-10 20:24:12.712576

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: agm003397152).

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 agm003397152
data_agm003397152
_cell_length_a     4.47036
_cell_length_b     7.47371
_cell_length_c     9.00102
_cell_angle_alpha  90.00000
_cell_angle_beta   104.37843
_cell_angle_gamma  90.00000
_cell_volume       291.30633
_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 0.01442 0.32502 0.02885 1.00000
  K2 K 0.22122 0.63379 0.44245 1.00000
  K3 K 0.77878 0.13379 0.55755 1.00000
  K4 K 0.98558 0.82502 0.97115 1.00000
  H1 H 0.60514 0.77224 0.21027 1.00000
  H2 H 0.39486 0.27224 0.78973 1.00000
  S1 S 0.58675 0.59571 0.17350 1.00000
  S2 S 0.15144 0.03883 0.30288 1.00000
  S3 S 0.84856 0.53883 0.69712 1.00000
  S4 S 0.41325 0.09571 0.82650 1.00000
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