MgH4C4S4(OF)12
Alexandria ALEXAlex-ID: agm005227432 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D4E12F12_0_spg1
SOF2 HF CO2 H6OF4 S8O MgF2
2024-10-19 03:21:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227432).
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 agm005227432
data_agm005227432
_cell_length_a 5.88933
_cell_length_b 8.60880
_cell_length_c 11.39250
_cell_angle_alpha 91.29904
_cell_angle_beta 87.09644
_cell_angle_gamma 102.83556
_cell_volume 562.40578
_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 0.05398 0.35749 0.21730 1.00000
H1 H 0.46738 0.49696 0.74960 1.00000
H2 H 0.96062 0.99493 0.75627 1.00000
H3 H 0.52780 0.47859 0.29935 1.00000
H4 H 0.08945 0.06474 0.16946 1.00000
C1 C 0.34830 0.73943 0.92802 1.00000
C2 C 0.90011 0.23305 0.57379 1.00000
C3 C 0.58268 0.27644 0.07397 1.00000
C4 C 0.11996 0.76833 0.41610 1.00000
S1 S 0.53576 0.75016 0.78818 1.00000
S2 S 0.05458 0.24621 0.71535 1.00000
S3 S 0.49653 0.22481 0.23773 1.00000
S4 S 0.94408 0.70480 0.28366 1.00000
O1 O 0.59493 0.58213 0.78426 1.00000
O2 O 0.10077 0.07569 0.72284 1.00000
O3 O 0.39466 0.38650 0.27452 1.00000
O4 O 0.95465 0.84667 0.21700 1.00000
O5 O 0.74992 0.86220 0.81345 1.00000
O6 O 0.27932 0.35153 0.69153 1.00000
O7 O 0.15989 0.17664 0.15462 1.00000
O8 O 0.71466 0.62748 0.33459 1.00000
O9 O 0.39602 0.77408 0.69401 1.00000
O10 O 0.89619 0.28061 0.80644 1.00000
O11 O 0.73779 0.27183 0.28778 1.00000
O12 O 0.07047 0.59135 0.22429 1.00000
F1 F 0.24876 0.86559 0.93390 1.00000
F2 F 0.82016 0.36638 0.56249 1.00000
F3 F 0.55897 0.14204 0.01070 1.00000
F4 F 0.16049 0.63867 0.46905 1.00000
F5 F 0.18018 0.60395 0.92599 1.00000
F6 F 0.72018 0.10541 0.57595 1.00000
F7 F 0.81771 0.35289 0.06634 1.00000
F8 F 0.32617 0.86530 0.38408 1.00000
F9 F 0.47765 0.73943 0.02194 1.00000
F10 F 0.04934 0.21914 0.48203 1.00000
F11 F 0.46973 0.37736 0.02685 1.00000
F12 F 0.00263 0.84688 0.49321 1.00000
