MoF6
Alexandria ALEXAlex-ID: agm079201846 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6_26_spg229
MoF6
2025-01-14 13:55:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079201846).
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
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# CIF generated by HEAS from Alexandria entry agm079201846
data_agm079201846
_cell_length_a 5.10692
_cell_length_b 5.18379
_cell_length_c 5.68860
_cell_angle_alpha 103.09689
_cell_angle_beta 118.70918
_cell_angle_gamma 88.78659
_cell_volume 127.96768
_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
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
F1 F 0.77684 0.29093 0.99160 1.00000
F2 F 0.86605 0.88059 0.21380 1.00000
F3 F 0.67087 0.80156 0.67860 1.00000
F4 F 0.13395 0.11941 0.78620 1.00000
F5 F 0.32913 0.19844 0.32140 1.00000
F6 F 0.22316 0.70907 0.00840 1.00000
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