SnHgS2
Alexandria ALEXAlex-ID: agm003138908 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_358_spg2
SnS2 Hg
2015-07-05 20:06:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003138908).
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 agm003138908
data_agm003138908
_cell_length_a 9.88416
_cell_length_b 5.41324
_cell_length_c 3.88568
_cell_angle_alpha 88.07287
_cell_angle_beta 96.41767
_cell_angle_gamma 104.22348
_cell_volume 200.26421
_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
S1 S 0.76265 0.06554 0.07001 1.00000
S2 S 0.55831 0.47312 0.51664 1.00000
S3 S 0.96280 0.63168 0.61766 1.00000
S4 S 0.35814 0.90706 0.96899 1.00000
Sn1 Sn 0.76636 0.56723 0.07223 1.00000
Sn2 Sn 0.55462 0.97134 0.51447 1.00000
Hg1 Hg 0.23296 0.48194 0.16087 1.00000
Hg2 Hg 0.08794 0.05689 0.42602 1.00000
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