HgP2IO8
Alexandria ALEXAlex-ID: agm004875254 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_514_spg12
Hg(PO3)2 Hg2P2O7 PIO5 HgI2
2023-01-05 05:27:44.515033
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875254).
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 agm004875254
data_agm004875254
_cell_length_a 5.48058
_cell_length_b 6.39143
_cell_length_c 6.47980
_cell_angle_alpha 57.16347
_cell_angle_beta 64.98236
_cell_angle_gamma 64.61210
_cell_volume 166.78574
_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 0.50000 0.50000 0.50000 1.00000
P1 P 0.30077 0.24402 0.15444 1.00000
P2 P 0.69923 0.75598 0.84556 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.85160 0.61981 0.67699 1.00000
O2 O 0.65728 0.55788 0.12756 1.00000
O3 O 0.14840 0.38019 0.32301 1.00000
O4 O 0.34272 0.44212 0.87244 1.00000
O5 O 0.58960 0.05281 0.22198 1.00000
O6 O 0.41040 0.94719 0.77802 1.00000
O7 O 0.13562 0.05281 0.22198 1.00000
O8 O 0.86438 0.94719 0.77802 1.00000
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