MgH12SO9
Alexandria ALEXAlex-ID: agm005261875 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC9D12_7_spg1
Mg3H2(SO5)2 MgS18 H2O S8O
2023-06-10 04:56:57.881234
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261875).
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 agm005261875
data_agm005261875
_cell_length_a 4.59971
_cell_length_b 7.28656
_cell_length_c 8.87519
_cell_angle_alpha 105.07829
_cell_angle_beta 107.51477
_cell_angle_gamma 84.26286
_cell_volume 273.82862
_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 0.05446 0.88218 0.05547 1.00000
H1 H 0.45129 0.36373 0.27591 1.00000
H2 H 0.19891 0.52966 0.45775 1.00000
H3 H 0.56008 0.90111 0.41144 1.00000
H4 H 0.98538 0.40767 0.29453 1.00000
H5 H 0.14947 0.68423 0.28109 1.00000
H6 H 0.63004 0.24584 0.65757 1.00000
H7 H 0.07218 0.66807 0.73255 1.00000
H8 H 0.91520 0.54338 0.86739 1.00000
H9 H 0.97628 0.87584 0.33930 1.00000
H10 H 0.57392 0.74092 0.75492 1.00000
H11 H 0.52839 0.32771 0.68395 1.00000
H12 H 0.86457 0.84433 0.53378 1.00000
S1 S 0.52946 0.16068 0.05033 1.00000
O1 O 0.46601 0.97589 0.08408 1.00000
O2 O 0.15075 0.67082 0.63300 1.00000
O3 O 0.84003 0.12782 0.02118 1.00000
O4 O 0.63364 0.30472 0.23470 1.00000
O5 O 0.18125 0.47652 0.33910 1.00000
O6 O 0.77807 0.92851 0.45916 1.00000
O7 O 0.39070 0.81285 0.69987 1.00000
O8 O 0.92933 0.67385 0.86297 1.00000
O9 O 0.12324 0.81892 0.26996 1.00000
