Hg2PS5
Alexandria ALEXAlex-ID: agm003473754 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_408_spg63
Hg2P2S7 HgS9 HgS
2022-02-22 19:46:21.909645
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003473754).
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 agm003473754
data_agm003473754
_cell_length_a 6.20078
_cell_length_b 6.88557
_cell_length_c 10.99271
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 116.76122
_cell_volume 419.07224
_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 0.82883 0.65767 0.42879 1.00000
Hg2 Hg 0.82883 0.65767 0.07121 1.00000
Hg3 Hg 0.17117 0.34233 0.57121 1.00000
Hg4 Hg 0.17117 0.34233 0.92879 1.00000
P1 P 0.79519 0.59037 0.75000 1.00000
P2 P 0.20481 0.40963 0.25000 1.00000
S1 S 0.92745 0.85489 0.87814 1.00000
S2 S 0.92745 0.85489 0.62186 1.00000
S3 S 0.32780 0.65560 0.38190 1.00000
S4 S 0.32780 0.65560 0.11810 1.00000
S5 S 0.71528 0.43056 0.25000 1.00000
S6 S 0.28472 0.56944 0.75000 1.00000
S7 S 0.67220 0.34440 0.61810 1.00000
S8 S 0.67220 0.34440 0.88190 1.00000
S9 S 0.07255 0.14511 0.12186 1.00000
S10 S 0.07255 0.14511 0.37814 1.00000
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