Sr5HgS6
Alexandria ALEXAlex-ID: agm003676835 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
SrHgS2 SrS
2022-04-28 05:01:24.873992
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676835).
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 agm003676835
data_agm003676835
_cell_length_a 7.33179
_cell_length_b 7.33875
_cell_length_c 7.35127
_cell_angle_alpha 60.05632
_cell_angle_beta 80.50617
_cell_angle_gamma 70.70418
_cell_volume 323.49147
_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
Sr1 Sr 0.50000 0.16519 0.66962 1.00000
Sr2 Sr 1.00000 0.33262 0.33476 1.00000
Sr3 Sr 0.50000 0.50000 0.00000 1.00000
Sr4 Sr 0.00000 0.66738 0.66524 1.00000
Sr5 Sr 0.50000 0.83481 0.33038 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
S1 S 0.75174 0.08326 0.32820 1.00000
S2 S 0.24826 0.58853 0.32820 1.00000
S3 S 0.24389 0.24430 1.00000 1.00000
S4 S 0.75611 0.75570 0.00000 1.00000
S5 S 0.75174 0.41147 0.67180 1.00000
S6 S 0.24826 0.91674 0.67180 1.00000
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