KMoF6
Alexandria ALEXAlex-ID: agm071421986 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1361_spg212
KMoF6
2024-09-10 00:03:01.905291
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071421986).
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 agm071421986
data_agm071421986
_cell_length_a 10.79507
_cell_length_b 10.79507
_cell_length_c 10.79507
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1257.98656
_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
K1 K 0.62500 0.62500 0.62500 1.00000
K2 K 0.87500 0.37500 0.12500 1.00000
K3 K 0.37500 0.12500 0.87500 1.00000
K4 K 0.12500 0.87500 0.37500 1.00000
Mo1 Mo 0.12500 0.12500 0.12500 1.00000
Mo2 Mo 0.37500 0.87500 0.62500 1.00000
Mo3 Mo 0.87500 0.62500 0.37500 1.00000
Mo4 Mo 0.62500 0.37500 0.87500 1.00000
F1 F 0.99578 0.68657 0.49143 1.00000
F2 F 0.50422 0.31343 0.99143 1.00000
F3 F 0.00422 0.18657 0.00857 1.00000
F4 F 0.49578 0.81343 0.50857 1.00000
F5 F 0.49143 0.99578 0.68657 1.00000
F6 F 0.99143 0.50422 0.31343 1.00000
F7 F 0.00857 0.00422 0.18657 1.00000
F8 F 0.50857 0.49578 0.81343 1.00000
F9 F 0.68657 0.49143 0.99578 1.00000
F10 F 0.31343 0.99143 0.50422 1.00000
F11 F 0.18657 0.00857 0.00422 1.00000
F12 F 0.81343 0.50857 0.49578 1.00000
F13 F 0.93657 0.74578 0.25857 1.00000
F14 F 0.56343 0.25422 0.75857 1.00000
F15 F 0.43657 0.75422 0.74143 1.00000
F16 F 0.06343 0.24578 0.24143 1.00000
F17 F 0.24578 0.24143 0.06343 1.00000
F18 F 0.75422 0.74143 0.43657 1.00000
F19 F 0.25422 0.75857 0.56343 1.00000
F20 F 0.74578 0.25857 0.93657 1.00000
F21 F 0.74143 0.43657 0.75422 1.00000
F22 F 0.24143 0.06343 0.24578 1.00000
F23 F 0.25857 0.93657 0.74578 1.00000
F24 F 0.75857 0.56343 0.25422 1.00000
