HgS
Alexandria ALEXAlex-ID: agm074636637 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2032_spg194
HgS
2025-01-03 19:01:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074636637).
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 agm074636637
data_agm074636637
_cell_length_a 4.24095
_cell_length_b 4.24128
_cell_length_c 20.90910
_cell_angle_alpha 95.79886
_cell_angle_beta 84.20555
_cell_angle_gamma 120.01301
_cell_volume 323.44217
_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 0.10442 0.14589 0.60419 1.00000
Hg2 Hg 0.21622 0.03384 0.27064 1.00000
Hg3 Hg 0.66008 0.59005 0.93739 1.00000
Hg4 Hg 0.38129 0.86842 0.77078 1.00000
Hg5 Hg 0.93713 0.31296 0.10397 1.00000
Hg6 Hg 0.82600 0.42362 0.43746 1.00000
S1 S 0.17329 0.07633 0.39596 1.00000
S2 S 0.61774 0.63239 0.06254 1.00000
S3 S 0.06194 0.18791 0.72928 1.00000
S4 S 0.34054 0.90963 0.89591 1.00000
S5 S 0.89653 0.35351 0.22915 1.00000
S6 S 0.78481 0.46546 0.56272 1.00000
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