K3H8S
Alexandria ALEXAlex-ID: agm006519166 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_805_spg8
K2H2S KH7 KH
2024-03-01 00:31:22.795277
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006519166).
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
@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…
# 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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