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K3H8S

Alexandria ALEX

Alex-ID: agm006519166 · Space group: Cm (#8)

Basic Information

Formula
K3H8S
Alex-ID
agm006519166
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.54
ų
Cell a
5.2943
Å
Cell b
5.2943
Å
Cell c
8.5647
Å
α angle
84.12
°
β angle
84.12
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3H8S
K
3.00 · 25.0%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.3292
eV/atom
Corrected total energy
-37.3027
eV
Raw total energy
-36.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5252
eV
DOS at Fermi level
1.5487
Total magnetisation
-0.6650
μB

Additional Information

Prototype ID

AB3C8_805_spg8

Decomposition

K2H2S KH7 KH

Computed at

2024-03-01 00:31:22.795277

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: agm006519166).

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 agm006519166
data_agm006519166
_cell_length_a     5.29425
_cell_length_b     5.29425
_cell_length_c     8.56473
_cell_angle_alpha  84.11923
_cell_angle_beta   84.11923
_cell_angle_gamma  89.32253
_cell_volume       237.54137
_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 0.90725 0.38583 0.33721 1.00000
  K2 K 0.38583 0.90725 0.33721 1.00000
  K3 K 0.58654 0.58654 0.96434 1.00000
  H1 H 0.21400 0.21400 0.89693 1.00000
  H2 H 0.11752 0.78583 0.85258 1.00000
  H3 H 0.78583 0.11752 0.85258 1.00000
  H4 H 0.65788 0.65788 0.62295 1.00000
  H5 H 0.26726 0.26726 0.81371 1.00000
  H6 H 0.16036 0.74564 0.77032 1.00000
  H7 H 0.74564 0.16036 0.77032 1.00000
  H8 H 0.75632 0.75632 0.63495 1.00000
  S1 S 0.91357 0.91357 0.14715 1.00000
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