Hg5Pd2F12
Alexandria ALEXAlex-ID: agm005653022 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_358_spg12
PdF2 HgF2 Pd
2023-06-27 14:30:28.426611
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653022).
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 agm005653022
data_agm005653022
_cell_length_a 5.93970
_cell_length_b 7.08632
_cell_length_c 8.51747
_cell_angle_alpha 73.23866
_cell_angle_beta 89.22807
_cell_angle_gamma 114.88211
_cell_volume 307.63625
_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
Hg1 Hg 0.67847 0.36108 0.64597 1.00000
Hg2 Hg 0.68028 0.35372 0.20000 1.00000
Hg3 Hg 0.00000 0.00000 0.50000 1.00000
Hg4 Hg 0.31972 0.64628 0.80000 1.00000
Hg5 Hg 0.32153 0.63892 0.35403 1.00000
Pd1 Pd 0.24634 0.00094 0.00040 1.00000
Pd2 Pd 0.75366 0.99906 0.99960 1.00000
F1 F 0.27260 0.03830 0.22836 1.00000
F2 F 0.90672 0.33683 0.88724 1.00000
F3 F 0.41852 0.33863 0.88596 1.00000
F4 F 0.90666 0.30873 0.44209 1.00000
F5 F 0.40166 0.30854 0.44329 1.00000
F6 F 0.23999 0.96493 0.77182 1.00000
F7 F 0.76001 0.03507 0.22818 1.00000
F8 F 0.09334 0.69127 0.55791 1.00000
F9 F 0.59834 0.69146 0.55671 1.00000
F10 F 0.09328 0.66317 0.11276 1.00000
F11 F 0.58148 0.66137 0.11404 1.00000
F12 F 0.72740 0.96170 0.77164 1.00000
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