Cs5K4Hg
Alexandria ALEXAlex-ID: agm006109136 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_149_spg79
Cs6K7 K3Hg Cs
2023-10-11 05:13:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006109136).
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
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# CIF generated by HEAS from Alexandria entry agm006109136
data_agm006109136
_cell_length_a 7.48703
_cell_length_b 11.37299
_cell_length_c 11.37299
_cell_angle_alpha 83.78009
_cell_angle_beta 70.78234
_cell_angle_gamma 70.78234
_cell_volume 863.48632
_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
Cs1 Cs 0.17359 0.65077 0.99999 1.00000
Cs2 Cs 0.17358 0.00001 0.65077 1.00000
Cs3 Cs 0.82437 0.99999 0.34923 1.00000
Cs4 Cs 0.82436 0.34923 0.00001 1.00000
Cs5 Cs 0.49896 0.00000 0.00000 1.00000
K1 K 0.84854 0.65042 0.65045 1.00000
K2 K 0.49899 0.34955 0.65042 1.00000
K3 K 0.49896 0.65045 0.34958 1.00000
K4 K 0.14941 0.34958 0.34955 1.00000
Hg1 Hg 0.99894 1.00000 1.00000 1.00000
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