PaHg(PO4)2
Alexandria ALEXAlex-ID: agm004875344 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_47_spg12
Hg4P2O7 HgP4O11 PaPO5 Hg
2023-01-05 06:05:42.923786
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875344).
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 agm004875344
data_agm004875344
_cell_length_a 5.54881
_cell_length_b 5.54881
_cell_length_c 9.01753
_cell_angle_alpha 100.12379
_cell_angle_beta 100.12379
_cell_angle_gamma 60.93727
_cell_volume 237.58469
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
P1 P 0.69973 0.69973 0.20744 1.00000
P2 P 0.30027 0.30027 0.79256 1.00000
O1 O 0.61744 0.17122 0.84917 1.00000
O2 O 0.82471 0.82471 0.11824 1.00000
O3 O 0.75131 0.75131 0.37708 1.00000
O4 O 0.24869 0.24869 0.62292 1.00000
O5 O 0.17529 0.17529 0.88176 1.00000
O6 O 0.17122 0.61744 0.84917 1.00000
O7 O 0.82878 0.38256 0.15083 1.00000
O8 O 0.38256 0.82878 0.15083 1.00000
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