K8Hg4S
Alexandria ALEXAlex-ID: agm097874972 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1399_spg6
K5Hg3 KHg K2S
2025-06-19 16:50:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097874972).
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 agm097874972
data_agm097874972
_cell_length_a 4.61634
_cell_length_b 11.38135
_cell_length_c 14.72056
_cell_angle_alpha 128.49126
_cell_angle_beta 90.01361
_cell_angle_gamma 89.98965
_cell_volume 605.35850
_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
K1 K 0.80748 0.22910 0.47941 1.00000
K2 K 0.80757 0.06853 0.75809 1.00000
K3 K 0.80764 0.72056 0.34413 1.00000
K4 K 0.80771 0.83816 0.88181 1.00000
K5 K 0.30804 0.25330 0.07532 1.00000
K6 K 0.30742 0.42481 0.80644 1.00000
K7 K 0.30761 0.82695 0.16250 1.00000
K8 K 0.30777 0.65703 0.57913 1.00000
Hg1 Hg 0.80767 0.08840 0.18699 1.00000
Hg2 Hg 0.30765 0.03095 0.52770 1.00000
Hg3 Hg 0.80796 0.49290 0.02952 1.00000
Hg4 Hg 0.80782 0.41560 0.34769 1.00000
S1 S 0.30767 0.95371 0.82126 1.00000
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