KH7S2
Alexandria ALEXAlex-ID: agm006199092 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1258_spg2
H3S KH3S H2
2023-12-05 03:31:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199092).
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
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# 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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