Sn2HgTeS3
Alexandria ALEXAlex-ID: agm004760652 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_145_spg166
SnS HgTe SnS2
2022-07-01 13:22:48.918355
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004760652).
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 agm004760652
data_agm004760652
_cell_length_a 8.37474
_cell_length_b 8.37474
_cell_length_c 8.37474
_cell_angle_alpha 57.58265
_cell_angle_beta 57.58265
_cell_angle_gamma 57.58265
_cell_volume 392.25372
_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
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.50000 0.00000 0.00000 1.00000
Sn3 Sn 0.00000 0.50000 0.00000 1.00000
Sn4 Sn 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.40840 0.40840 0.40840 1.00000
Hg2 Hg 0.59160 0.59160 0.59160 1.00000
Te1 Te 0.74309 0.74309 0.74309 1.00000
Te2 Te 0.25691 0.25691 0.25691 1.00000
S1 S 0.21349 0.75236 0.75236 1.00000
S2 S 0.75236 0.21349 0.75236 1.00000
S3 S 0.75236 0.75236 0.21349 1.00000
S4 S 0.78651 0.24764 0.24764 1.00000
S5 S 0.24764 0.78651 0.24764 1.00000
S6 S 0.24764 0.24764 0.78651 1.00000
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