HgPO4
Alexandria ALEXAlex-ID: agm005258274 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3999_spg14
Hg2P2O7 Hg(PO3)2 HgO5
2023-05-10 05:04:04.334289
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258274).
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 agm005258274
data_agm005258274
_cell_length_a 9.44581
_cell_length_b 4.90551
_cell_length_c 8.87908
_cell_angle_alpha 56.77614
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 344.17243
_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 0.98956 0.16876 0.75596 1.00000
Hg2 Hg 0.51044 0.16876 0.25596 1.00000
Hg3 Hg 0.01044 0.83124 0.24404 1.00000
Hg4 Hg 0.48956 0.83124 0.74404 1.00000
P1 P 0.80322 0.50868 0.95059 1.00000
P2 P 0.69678 0.50868 0.45059 1.00000
P3 P 0.19678 0.49132 0.04941 1.00000
P4 P 0.30322 0.49132 0.54941 1.00000
O1 O 0.84637 0.81029 0.95781 1.00000
O2 O 0.65363 0.81029 0.45781 1.00000
O3 O 0.15363 0.18971 0.04219 1.00000
O4 O 0.34637 0.18971 0.54219 1.00000
O5 O 0.87695 0.55158 0.78471 1.00000
O6 O 0.62305 0.55158 0.28471 1.00000
O7 O 0.12305 0.44842 0.21529 1.00000
O8 O 0.37695 0.44842 0.71529 1.00000
O9 O 0.83441 0.19405 0.13607 1.00000
O10 O 0.66559 0.19405 0.63607 1.00000
O11 O 0.16559 0.80595 0.86393 1.00000
O12 O 0.33441 0.80595 0.36393 1.00000
O13 O 0.63703 0.48096 0.94760 1.00000
O14 O 0.86297 0.48096 0.44760 1.00000
O15 O 0.36297 0.51904 0.05240 1.00000
O16 O 0.13703 0.51904 0.55240 1.00000
