Cu6HgCl8
Alexandria ALEXAlex-ID: agm072393488 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_3_spg148
Cu3Cl4 HgCl Cu
2024-10-05 16:32:44.373101
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072393488).
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 agm072393488
data_agm072393488
_cell_length_a 6.95966
_cell_length_b 6.95966
_cell_length_c 6.95966
_cell_angle_alpha 95.75862
_cell_angle_beta 95.75862
_cell_angle_gamma 95.75862
_cell_volume 331.62852
_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
Cu1 Cu 0.63256 0.30849 0.21344 1.00000
Cu2 Cu 0.21344 0.63256 0.30849 1.00000
Cu3 Cu 0.30849 0.21344 0.63256 1.00000
Cu4 Cu 0.36744 0.69151 0.78656 1.00000
Cu5 Cu 0.78656 0.36744 0.69151 1.00000
Cu6 Cu 0.69151 0.78656 0.36744 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.33088 0.33088 0.33088 1.00000
Cl2 Cl 0.66912 0.66912 0.66912 1.00000
Cl3 Cl 0.12052 0.43121 0.77407 1.00000
Cl4 Cl 0.77407 0.12052 0.43121 1.00000
Cl5 Cl 0.43121 0.77407 0.12052 1.00000
Cl6 Cl 0.87948 0.56879 0.22593 1.00000
Cl7 Cl 0.22593 0.87948 0.56879 1.00000
Cl8 Cl 0.56879 0.22593 0.87948 1.00000
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