Sn2HgSe3
Alexandria ALEXAlex-ID: agm005602392 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2979_spg15
HgSe SnSe
2023-08-25 00:39:35.762079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602392).
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 agm005602392
data_agm005602392
_cell_length_a 6.29575
_cell_length_b 7.80539
_cell_length_c 17.26968
_cell_angle_alpha 87.58749
_cell_angle_beta 84.00873
_cell_angle_gamma 66.21568
_cell_volume 772.32823
_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 0.64357 0.43140 0.37144 1.00000
Sn2 Sn 0.92503 0.43140 0.12856 1.00000
Sn3 Sn 0.35643 0.56860 0.62856 1.00000
Sn4 Sn 0.07497 0.56860 0.87144 1.00000
Sn5 Sn 0.36910 0.76357 0.04554 1.00000
Sn6 Sn 0.86734 0.76357 0.45446 1.00000
Sn7 Sn 0.63090 0.23643 0.95446 1.00000
Sn8 Sn 0.13266 0.23643 0.54554 1.00000
Hg1 Hg 0.82080 0.93175 0.16369 1.00000
Hg2 Hg 0.24745 0.93175 0.33631 1.00000
Hg3 Hg 0.17920 0.06825 0.83631 1.00000
Hg4 Hg 0.75255 0.06825 0.66369 1.00000
Se1 Se 0.66071 0.67858 0.25000 1.00000
Se2 Se 0.33929 0.32142 0.75000 1.00000
Se3 Se 0.52520 0.38465 0.10150 1.00000
Se4 Se 0.09015 0.38465 0.39850 1.00000
Se5 Se 0.47480 0.61535 0.89850 1.00000
Se6 Se 0.90985 0.61535 0.60150 1.00000
Se7 Se 0.60041 0.21144 0.53166 1.00000
Se8 Se 0.18815 0.21144 0.96835 1.00000
Se9 Se 0.39959 0.78856 0.46834 1.00000
Se10 Se 0.81185 0.78856 0.03165 1.00000
Se11 Se 0.93232 0.13536 0.25000 1.00000
Se12 Se 0.06768 0.86464 0.75000 1.00000
