K3Hg5As2
Alexandria ALEXAlex-ID: agm003344697 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5_62_spg72
K2Hg7 KHgAs KHg2
2022-01-30 20:52:19.567327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003344697).
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 agm003344697
data_agm003344697
_cell_length_a 7.13080
_cell_length_b 10.36296
_cell_length_c 10.36296
_cell_angle_alpha 66.19271
_cell_angle_beta 69.87608
_cell_angle_gamma 69.87606
_cell_volume 638.81081
_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 0.25000 0.00000 0.00000 1.00000
K2 K 0.75000 0.00000 0.00000 1.00000
K3 K 0.35401 0.42748 0.86451 1.00000
K4 K 0.64599 0.57252 0.13549 1.00000
K5 K 0.85401 0.86451 0.42748 1.00000
K6 K 0.14599 0.13549 0.57252 1.00000
Hg1 Hg 0.25000 0.50000 0.50000 1.00000
Hg2 Hg 0.75000 0.50000 0.50000 1.00000
Hg3 Hg 0.47205 0.77795 0.77795 1.00000
Hg4 Hg 0.02795 0.22205 0.22205 1.00000
Hg5 Hg 0.52795 0.22205 0.22205 1.00000
Hg6 Hg 0.97205 0.77795 0.77795 1.00000
Hg7 Hg 0.14104 0.46688 0.25103 1.00000
Hg8 Hg 0.85896 0.53312 0.74897 1.00000
Hg9 Hg 0.64104 0.25103 0.46688 1.00000
Hg10 Hg 0.35896 0.74897 0.53312 1.00000
As1 As 0.14380 0.70855 0.00385 1.00000
As2 As 0.85620 0.29145 0.99615 1.00000
As3 As 0.64380 0.00385 0.70855 1.00000
As4 As 0.35620 0.99615 0.29145 1.00000
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