KCu2H8S
Alexandria ALEXAlex-ID: agm007206465 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_799_spg2
KH3S CuH4 Cu
2024-01-28 20:01:01.302306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007206465).
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 agm007206465
data_agm007206465
_cell_length_a 6.07025
_cell_length_b 5.45678
_cell_length_c 6.85532
_cell_angle_alpha 75.17916
_cell_angle_beta 60.19049
_cell_angle_gamma 104.49596
_cell_volume 170.09834
_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 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.81793 0.50258 0.67617 1.00000
Cu2 Cu 0.18207 0.49742 0.32383 1.00000
H1 H 0.07081 0.73608 0.37717 1.00000
H2 H 0.06094 0.50937 0.00580 1.00000
H3 H 0.92919 0.26392 0.62283 1.00000
H4 H 0.46542 0.48737 0.46712 1.00000
H5 H 0.53458 0.51263 0.53288 1.00000
H6 H 0.46570 0.01214 0.46753 1.00000
H7 H 0.53430 0.98786 0.53247 1.00000
H8 H 0.93906 0.49063 0.99420 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
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