MoF6
Alexandria ALEXAlex-ID: agm070994005 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6_396_spg212
MoF6
2024-08-26 15:27:13.853894
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070994005).
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 agm070994005
data_agm070994005
_cell_length_a 8.20368
_cell_length_b 8.34453
_cell_length_c 8.77640
_cell_angle_alpha 90.20414
_cell_angle_beta 90.12011
_cell_angle_gamma 90.08621
_cell_volume 600.79041
_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 0.62247 0.62801 0.37521 1.00000
Mo2 Mo 0.12219 0.37177 0.12474 1.00000
Mo3 Mo 0.87775 0.12872 0.62491 1.00000
Mo4 Mo 0.37767 0.87146 0.87513 1.00000
F1 F 0.62841 0.62847 0.16237 1.00000
F2 F 0.12888 0.37052 0.33758 1.00000
F3 F 0.87161 0.12906 0.83775 1.00000
F4 F 0.37100 0.86980 0.66227 1.00000
F5 F 0.62411 0.85181 0.37648 1.00000
F6 F 0.37586 0.64765 0.87612 1.00000
F7 F 0.12203 0.14796 0.12263 1.00000
F8 F 0.87502 0.35252 0.62519 1.00000
F9 F 0.85016 0.62720 0.38003 1.00000
F10 F 0.65005 0.12622 0.62010 1.00000
F11 F 0.14998 0.87253 0.87955 1.00000
F12 F 0.34988 0.37158 0.12020 1.00000
F13 F 0.12022 0.59567 0.12767 1.00000
F14 F 0.61896 0.40413 0.37324 1.00000
F15 F 0.88247 0.90485 0.62553 1.00000
F16 F 0.38142 0.09534 0.87336 1.00000
F17 F 0.11793 0.37534 0.91191 1.00000
F18 F 0.38190 0.87529 0.08800 1.00000
F19 F 0.61858 0.62550 0.58805 1.00000
F20 F 0.88141 0.12610 0.41205 1.00000
F21 F 0.89456 0.37005 0.12843 1.00000
F22 F 0.10535 0.13321 0.62896 1.00000
F23 F 0.60529 0.86866 0.87142 1.00000
F24 F 0.39484 0.63058 0.37112 1.00000
