Hg2PF6
Alexandria ALEXAlex-ID: agm003493370 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1122_spg55
Hg3P2F12 Hg
2022-02-24 17:01:10.593353
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003493370).
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 agm003493370
data_agm003493370
_cell_length_a 5.96890
_cell_length_b 5.52474
_cell_length_c 11.25141
_cell_angle_alpha 90.00000
_cell_angle_beta 121.71415
_cell_angle_gamma 90.00000
_cell_volume 315.63075
_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 0.74846 0.26725 0.74797 1.00000
Hg2 Hg 0.75154 0.76725 0.75203 1.00000
Hg3 Hg 0.24846 0.23275 0.24797 1.00000
Hg4 Hg 0.25154 0.73275 0.25203 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
F1 F 0.83308 0.99641 0.32946 1.00000
F2 F 0.80500 0.78990 0.50052 1.00000
F3 F 0.69745 0.71053 0.00238 1.00000
F4 F 0.80255 0.21053 0.49762 1.00000
F5 F 0.69500 0.28990 0.99948 1.00000
F6 F 0.66692 0.49641 0.17054 1.00000
F7 F 0.16692 0.00359 0.67054 1.00000
F8 F 0.19500 0.21010 0.49948 1.00000
F9 F 0.30255 0.28947 0.99762 1.00000
F10 F 0.19745 0.78947 0.50238 1.00000
F11 F 0.30500 0.71010 0.00052 1.00000
F12 F 0.33308 0.50359 0.82946 1.00000
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