Sn2HgTe3
Alexandria ALEXAlex-ID: agm005602437 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
HgTe SnTe
2023-08-25 02:22:41.712808
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602437).
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 agm005602437
data_agm005602437
_cell_length_a 6.29200
_cell_length_b 8.92810
_cell_length_c 13.39118
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.01068
_cell_volume 752.25731
_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 0.25022 0.87647 0.74360 1.00000
Sn2 Sn 0.25022 0.37647 0.75640 1.00000
Sn3 Sn 0.25024 0.87269 0.41972 1.00000
Sn4 Sn 0.25024 0.37269 0.08028 1.00000
Sn5 Sn 0.74976 0.62731 0.91972 1.00000
Sn6 Sn 0.74976 0.12731 0.58028 1.00000
Sn7 Sn 0.74978 0.62353 0.24360 1.00000
Sn8 Sn 0.74978 0.12353 0.25640 1.00000
Hg1 Hg 0.24807 0.88096 0.08983 1.00000
Hg2 Hg 0.24807 0.38096 0.41017 1.00000
Hg3 Hg 0.75193 0.61904 0.58983 1.00000
Hg4 Hg 0.75193 0.11904 0.91017 1.00000
Te1 Te 0.25088 0.62434 0.58263 1.00000
Te2 Te 0.25088 0.12434 0.91737 1.00000
Te3 Te 0.24985 0.62928 0.91823 1.00000
Te4 Te 0.24985 0.12928 0.58177 1.00000
Te5 Te 0.25020 0.62672 0.24878 1.00000
Te6 Te 0.25020 0.12672 0.25122 1.00000
Te7 Te 0.74980 0.87328 0.74878 1.00000
Te8 Te 0.74980 0.37328 0.75122 1.00000
Te9 Te 0.75015 0.87072 0.41823 1.00000
Te10 Te 0.75015 0.37072 0.08177 1.00000
Te11 Te 0.74912 0.87566 0.08263 1.00000
Te12 Te 0.74912 0.37566 0.41737 1.00000
