MgH6F8
Alexandria ALEXAlex-ID: agm072901775 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_610_spg2
HF MgF2
2024-10-06 09:29:31.595935
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072901775).
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 agm072901775
data_agm072901775
_cell_length_a 4.82507
_cell_length_b 5.07057
_cell_length_c 7.11406
_cell_angle_alpha 73.57712
_cell_angle_beta 79.15074
_cell_angle_gamma 81.37043
_cell_volume 163.09787
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.24441 0.52825 0.84855 1.00000
H2 H 0.54934 0.16404 0.79466 1.00000
H3 H 0.22999 0.34465 0.55830 1.00000
H4 H 0.75560 0.47175 0.15145 1.00000
H5 H 0.45066 0.83596 0.20534 1.00000
H6 H 0.77001 0.65535 0.44170 1.00000
F1 F 0.26035 0.27872 0.80797 1.00000
F2 F 0.73965 0.72128 0.19203 1.00000
F3 F 0.25960 0.36216 0.41922 1.00000
F4 F 0.23603 0.70492 0.89116 1.00000
F5 F 0.74342 0.06227 0.79941 1.00000
F6 F 0.74040 0.63784 0.58078 1.00000
F7 F 0.76397 0.29508 0.10884 1.00000
F8 F 0.25658 0.93773 0.20059 1.00000
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