Ca8ZnHg6
Alexandria ALEXAlex-ID: agm072592835 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_88_spg148
Ca3Hg2 CaZn2 CaHg
2024-10-05 12:32:47.903290
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072592835).
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 agm072592835
data_agm072592835
_cell_length_a 8.23332
_cell_length_b 8.23332
_cell_length_c 8.23332
_cell_angle_alpha 69.72303
_cell_angle_beta 69.72303
_cell_angle_gamma 69.72303
_cell_volume 474.54220
_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
Ca1 Ca 0.67074 0.67074 0.67074 1.00000
Ca2 Ca 0.32926 0.32926 0.32926 1.00000
Ca3 Ca 0.16907 0.64077 0.89165 1.00000
Ca4 Ca 0.64077 0.89165 0.16907 1.00000
Ca5 Ca 0.89165 0.16907 0.64077 1.00000
Ca6 Ca 0.83093 0.35923 0.10835 1.00000
Ca7 Ca 0.35923 0.10835 0.83093 1.00000
Ca8 Ca 0.10835 0.83093 0.35923 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.93736 0.55289 0.31318 1.00000
Hg2 Hg 0.55289 0.31318 0.93736 1.00000
Hg3 Hg 0.31318 0.93736 0.55289 1.00000
Hg4 Hg 0.06264 0.44711 0.68682 1.00000
Hg5 Hg 0.44711 0.68682 0.06264 1.00000
Hg6 Hg 0.68682 0.06264 0.44711 1.00000
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