K13Hg2
Alexandria ALEXAlex-ID: agm005529316 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B13_6_spg166
K3Hg K
2023-05-30 00:01:24.976389
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005529316).
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 agm005529316
data_agm005529316
_cell_length_a 11.57396
_cell_length_b 11.57396
_cell_length_c 10.58772
_cell_angle_alpha 56.86765
_cell_angle_beta 56.86765
_cell_angle_gamma 60.00000
_cell_volume 952.74822
_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 0.50000 0.50000 0.50000 1.00000
K2 K 0.99470 0.62400 0.75730 1.00000
K3 K 0.62400 0.62400 0.75730 1.00000
K4 K 0.62400 0.99470 0.75730 1.00000
K5 K 0.37600 0.00530 0.24270 1.00000
K6 K 0.00530 0.37600 0.24270 1.00000
K7 K 0.37600 0.37600 0.24270 1.00000
K8 K 0.19760 0.79390 0.21459 1.00000
K9 K 0.79390 0.79390 0.21459 1.00000
K10 K 0.79390 0.19760 0.21459 1.00000
K11 K 0.20610 0.80240 0.78541 1.00000
K12 K 0.80240 0.20610 0.78541 1.00000
K13 K 0.20610 0.20610 0.78541 1.00000
Hg1 Hg 0.63897 0.63897 0.08309 1.00000
Hg2 Hg 0.36103 0.36103 0.91691 1.00000
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