Hg2SeS6
Alexandria ALEXAlex-ID: agm005673678 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3291_spg2
HgSe SeS7 HgS
2023-07-09 18:52:03.118445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673678).
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 agm005673678
data_agm005673678
_cell_length_a 4.54729
_cell_length_b 7.03738
_cell_length_c 9.80385
_cell_angle_alpha 96.28360
_cell_angle_beta 112.45380
_cell_angle_gamma 94.47543
_cell_volume 285.74367
_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
Hg1 Hg 0.55647 0.82850 0.10248 1.00000
Hg2 Hg 0.44353 0.17150 0.89752 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.71646 0.48938 0.28827 1.00000
S2 S 0.28354 0.51062 0.71173 1.00000
S3 S 0.02914 0.73513 0.62392 1.00000
S4 S 0.95988 0.26880 0.58537 1.00000
S5 S 0.04012 0.73120 0.41463 1.00000
S6 S 0.97086 0.26487 0.37608 1.00000
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