K5NaHg2
Alexandria ALEXAlex-ID: agm005932007 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_62_spg140
KNaHg K3Hg K
2023-08-29 06:42:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005932007).
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 agm005932007
data_agm005932007
_cell_length_a 9.37458
_cell_length_b 9.37458
_cell_length_c 11.17063
_cell_angle_alpha 114.80986
_cell_angle_beta 114.80987
_cell_angle_gamma 90.00000
_cell_volume 790.17007
_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 0.53033 0.69513 0.72546 1.00000
K2 K 0.80487 0.96967 0.27454 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.50000 0.50000 0.00000 1.00000
K5 K 0.19513 0.03033 0.72546 1.00000
K6 K 0.69513 0.19513 0.72546 1.00000
K7 K 0.03033 0.53033 0.72546 1.00000
K8 K 0.30487 0.80487 0.27454 1.00000
K9 K 0.96967 0.46967 0.27454 1.00000
K10 K 0.46967 0.30487 0.27454 1.00000
Na1 Na 0.75000 0.75000 0.50000 1.00000
Na2 Na 0.25000 0.25000 0.50000 1.00000
Hg1 Hg 0.11792 0.38208 1.00000 1.00000
Hg2 Hg 0.61792 0.11792 0.00000 1.00000
Hg3 Hg 0.38208 0.88208 1.00000 1.00000
Hg4 Hg 0.88208 0.61792 0.00000 1.00000
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