H2S
Alexandria ALEXAlex-ID: agm080596413 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_9790_spg1
H2S
2025-05-03 11:04:04.948511
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080596413).
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 agm080596413
data_agm080596413
_cell_length_a 7.37590
_cell_length_b 7.87067
_cell_length_c 7.96218
_cell_angle_alpha 106.69259
_cell_angle_beta 115.46617
_cell_angle_gamma 107.75969
_cell_volume 347.20536
_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 0.40340 0.54066 0.74037 1.00000
H2 H 0.81992 0.18540 0.09581 1.00000
H3 H 0.53935 0.09186 0.82401 1.00000
H4 H 0.26184 0.52379 0.45932 1.00000
H5 H 0.64432 0.72470 0.43099 1.00000
H6 H 0.22554 0.97929 0.93195 1.00000
H7 H 0.14797 0.74970 0.68183 1.00000
H8 H 0.44379 0.43405 0.22738 1.00000
H9 H 0.66734 0.29936 0.47640 1.00000
H10 H 0.87586 0.73562 0.88822 1.00000
H11 H 0.81928 0.54483 0.99708 1.00000
H12 H 0.36222 0.21116 0.42849 1.00000
S1 S 0.76956 0.17609 0.90784 1.00000
S2 S 0.18608 0.43449 0.55683 1.00000
S3 S 0.11967 0.91694 0.72065 1.00000
S4 S 0.42917 0.60543 0.24811 1.00000
S5 S 0.81981 0.72433 0.02721 1.00000
S6 S 0.46489 0.12229 0.35749 1.00000
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