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K3HWS4O

Alexandria ALEX

Alex-ID: agm005236198 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
K3HWS4O
Alex-ID
agm005236198
Elements
5
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
529.13
ų
Cell a
6.5218
Å
Cell b
8.3337
Å
Cell c
9.7355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HWS4O
K
6.00 · 30.0%
H
2.00 · 10.0%
W
2.00 · 10.0%
S
8.00 · 40.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-1.2714
eV/atom
Corrected total energy
-107.3635
eV
Raw total energy
-91.9492
eV

Electronic Structure

Indirect band gap
2.6529
eV
Direct band gap
2.6529
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0057
μB

Additional Information

Prototype ID

ABCD3E4_22_spg31

Decomposition

KH3O2 K2WO4 K2S K2WS4

Computed at

2023-05-08 02:19:13.822075

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: agm005236198).

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 agm005236198
data_agm005236198
_cell_length_a     6.52177
_cell_length_b     8.33368
_cell_length_c     9.73547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.12580
_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 0.89562 0.74534 0.77201 1.00000
  K2 K 0.89562 0.74534 0.22799 1.00000
  K3 K 0.10438 0.24534 0.72799 1.00000
  K4 K 0.10438 0.24534 0.27201 1.00000
  K5 K 0.50033 0.49602 0.50000 1.00000
  K6 K 0.49967 0.99602 0.00000 1.00000
  H1 H 0.09328 0.66794 0.50000 1.00000
  H2 H 0.90672 0.16794 0.00000 1.00000
  W1 W 0.49887 0.98857 0.50000 1.00000
  W2 W 0.50113 0.48857 0.00000 1.00000
  S1 S 0.40638 0.84879 0.68689 1.00000
  S2 S 0.40638 0.84879 0.31311 1.00000
  S3 S 0.59362 0.34879 0.81311 1.00000
  S4 S 0.59362 0.34879 0.18689 1.00000
  S5 S 0.83934 0.02318 0.50000 1.00000
  S6 S 0.16066 0.52318 0.00000 1.00000
  S7 S 0.99612 0.52448 0.50000 1.00000
  S8 S 0.00388 0.02448 0.00000 1.00000
  O1 O 0.36864 0.17811 0.50000 1.00000
  O2 O 0.63136 0.67811 0.00000 1.00000
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