SiHg2(P2O7)2
Alexandria ALEXAlex-ID: agm020033726 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D14_1_spg15
Hg2P2O7 Hg(PO3)2 Si5P6O25
2024-12-19 21:53:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020033726).
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 agm020033726
data_agm020033726
_cell_length_a 9.44022
_cell_length_b 9.44022
_cell_length_c 13.14974
_cell_angle_alpha 76.51781
_cell_angle_beta 103.48219
_cell_angle_gamma 145.54761
_cell_volume 642.90196
_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
Si1 Si 0.44020 0.44020 0.25000 1.00000
Si2 Si 0.55980 0.55980 0.75000 1.00000
Hg1 Hg 0.34771 0.88796 0.11964 1.00000
Hg2 Hg 0.88796 0.34771 0.38036 1.00000
Hg3 Hg 0.11204 0.65229 0.61964 1.00000
Hg4 Hg 0.65229 0.11204 0.88036 1.00000
P1 P 0.16639 0.41870 0.06808 1.00000
P2 P 0.45811 0.70115 0.35444 1.00000
P3 P 0.58130 0.83361 0.56808 1.00000
P4 P 0.29885 0.54189 0.85444 1.00000
P5 P 0.70115 0.45811 0.14556 1.00000
P6 P 0.41870 0.16639 0.43192 1.00000
P7 P 0.54189 0.29885 0.64556 1.00000
P8 P 0.83361 0.58130 0.93192 1.00000
O1 O 0.20941 0.31415 0.16270 1.00000
O2 O 0.57080 0.67258 0.30413 1.00000
O3 O 0.36821 0.69489 0.08254 1.00000
O4 O 0.58037 0.74880 0.47287 1.00000
O5 O 0.68585 0.79059 0.66270 1.00000
O6 O 0.32742 0.42920 0.80413 1.00000
O7 O 0.17476 0.44402 0.35015 1.00000
O8 O 0.89650 0.24123 0.05199 1.00000
O9 O 0.54886 0.92564 0.30523 1.00000
O10 O 0.30511 0.63179 0.58254 1.00000
O11 O 0.25120 0.41963 0.97287 1.00000
O12 O 0.55598 0.82524 0.85015 1.00000
O13 O 0.75877 0.10350 0.55199 1.00000
O14 O 0.07436 0.45114 0.80523 1.00000
O15 O 0.92564 0.54886 0.19477 1.00000
O16 O 0.24123 0.89650 0.44801 1.00000
O17 O 0.44402 0.17476 0.14985 1.00000
O18 O 0.74880 0.58037 0.02713 1.00000
O19 O 0.69489 0.36821 0.41746 1.00000
O20 O 0.45114 0.07436 0.69477 1.00000
O21 O 0.10350 0.75877 0.94801 1.00000
O22 O 0.82524 0.55598 0.64985 1.00000
O23 O 0.67258 0.57080 0.19587 1.00000
O24 O 0.31415 0.20941 0.33730 1.00000
O25 O 0.41963 0.25120 0.52713 1.00000
O26 O 0.63179 0.30511 0.91746 1.00000
O27 O 0.42920 0.32742 0.69587 1.00000
O28 O 0.79059 0.68585 0.83730 1.00000
