MgSO4
Alexandria ALEXAlex-ID: agm005269718 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_4_spg62
MgSO4
2023-05-10 06:18:47.808006
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269718).
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 agm005269718
data_agm005269718
_cell_length_a 9.96182
_cell_length_b 4.92741
_cell_length_c 7.75922
_cell_angle_alpha 50.57482
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 294.20430
_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
Mg1 Mg 0.21959 0.30385 0.25020 1.00000
Mg2 Mg 0.28041 0.30385 0.75020 1.00000
Mg3 Mg 0.78041 0.69615 0.74980 1.00000
Mg4 Mg 0.71959 0.69615 0.24980 1.00000
S1 S 0.09886 0.86023 0.75016 1.00000
S2 S 0.40114 0.86023 0.25016 1.00000
S3 S 0.90114 0.13977 0.24984 1.00000
S4 S 0.59886 0.13977 0.74984 1.00000
O1 O 0.16626 0.79962 0.94664 1.00000
O2 O 0.33374 0.79962 0.44664 1.00000
O3 O 0.83374 0.20038 0.05336 1.00000
O4 O 0.66626 0.20038 0.55336 1.00000
O5 O 0.33358 0.19249 0.05381 1.00000
O6 O 0.16642 0.19249 0.55381 1.00000
O7 O 0.66642 0.80751 0.94619 1.00000
O8 O 0.83358 0.80751 0.44619 1.00000
O9 O 0.37642 0.56659 0.25014 1.00000
O10 O 0.12358 0.56659 0.75014 1.00000
O11 O 0.62358 0.43341 0.74986 1.00000
O12 O 0.87642 0.43341 0.24986 1.00000
O13 O 0.04578 0.08382 0.24999 1.00000
O14 O 0.45422 0.08382 0.74999 1.00000
O15 O 0.95422 0.91618 0.75001 1.00000
O16 O 0.54578 0.91618 0.25001 1.00000
