SmHS2
Alexandria ALEXAlex-ID: agm080230308 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_768_spg9
H2S Sm2S3
2025-03-30 14:52:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080230308).
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 agm080230308
data_agm080230308
_cell_length_a 8.85281
_cell_length_b 8.07764
_cell_length_c 7.11617
_cell_angle_alpha 70.95388
_cell_angle_beta 59.59713
_cell_angle_gamma 49.44899
_cell_volume 333.48519
_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
Sm1 Sm 0.25105 0.78983 0.12659 1.00000
Sm2 Sm 0.12341 0.41747 0.99895 1.00000
Sm3 Sm 0.46017 0.99895 0.41747 1.00000
Sm4 Sm 0.83253 0.12659 0.78983 1.00000
H1 H 0.91459 0.73496 0.57978 1.00000
H2 H 0.51504 0.33541 0.47932 1.00000
H3 H 0.77068 0.57978 0.73496 1.00000
H4 H 0.67022 0.47932 0.33541 1.00000
S1 S 0.07144 0.70356 0.60779 1.00000
S2 S 0.54644 0.17856 0.63280 1.00000
S3 S 0.61720 0.60779 0.70356 1.00000
S4 S 0.64221 0.63280 0.17856 1.00000
S5 S 0.90946 0.83309 0.13729 1.00000
S6 S 0.11271 0.12984 0.34054 1.00000
S7 S 0.12016 0.13729 0.83309 1.00000
S8 S 0.41691 0.34054 0.12984 1.00000
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