HgSO4
Alexandria ALEXAlex-ID: agm090052025 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_64_spg62
HgSO4
2025-03-22 08:55:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090052025).
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 agm090052025
data_agm090052025
_cell_length_a 5.07227
_cell_length_b 7.63313
_cell_length_c 9.23243
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 357.45488
_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
Hg2 Hg 0.00000 0.50000 0.00000 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
Hg4 Hg 0.50000 0.00000 0.50000 1.00000
S1 S 0.01055 0.25000 0.68014 1.00000
S2 S 0.98945 0.75000 0.31986 1.00000
S3 S 0.51055 0.75000 0.81986 1.00000
S4 S 0.48945 0.25000 0.18014 1.00000
O1 O 0.86327 0.58606 0.37029 1.00000
O2 O 0.13673 0.41394 0.62971 1.00000
O3 O 0.36327 0.41394 0.12971 1.00000
O4 O 0.63673 0.58606 0.87029 1.00000
O5 O 0.63673 0.91394 0.87029 1.00000
O6 O 0.36327 0.08606 0.12971 1.00000
O7 O 0.13673 0.08606 0.62971 1.00000
O8 O 0.86327 0.91394 0.37029 1.00000
O9 O 0.52614 0.75000 0.65491 1.00000
O10 O 0.47386 0.25000 0.34509 1.00000
O11 O 0.02614 0.25000 0.84509 1.00000
O12 O 0.97386 0.75000 0.15491 1.00000
O13 O 0.22749 0.75000 0.86547 1.00000
O14 O 0.77251 0.25000 0.13453 1.00000
O15 O 0.72749 0.25000 0.63453 1.00000
O16 O 0.27251 0.75000 0.36547 1.00000
