K2ScCrF6
Alexandria ALEXAlex-ID: agm004928064 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_260_spg225
KCrF3 K2ScF5 KScF4 Cr
2022-07-23 01:21:59.524442
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004928064).
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 agm004928064
data_agm004928064
_cell_length_a 6.22244
_cell_length_b 6.22132
_cell_length_c 8.63495
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 334.27412
_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 0.50000 0.74997 0.24998 1.00000
K2 K 0.00000 0.25003 0.74998 1.00000
K3 K 0.50000 0.74997 0.75002 1.00000
K4 K 0.00000 0.25003 0.25002 1.00000
Sc1 Sc 0.50000 0.24982 0.50000 1.00000
Sc2 Sc 0.00000 0.75018 0.00000 1.00000
Cr1 Cr 0.00000 0.74990 0.50000 1.00000
Cr2 Cr 0.50000 0.25010 0.00000 1.00000
F1 F 0.50000 0.24991 0.26446 1.00000
F2 F 0.50000 0.24991 0.73554 1.00000
F3 F 0.00000 0.75009 0.23554 1.00000
F4 F 0.00000 0.75009 0.76446 1.00000
F5 F 0.26926 0.01861 0.50000 1.00000
F6 F 0.73074 0.01861 0.50000 1.00000
F7 F 0.26909 0.48087 0.50000 1.00000
F8 F 0.73091 0.48087 0.50000 1.00000
F9 F 0.76909 0.51913 0.00000 1.00000
F10 F 0.23091 0.51913 0.00000 1.00000
F11 F 0.23074 0.98139 0.00000 1.00000
F12 F 0.76926 0.98139 0.00000 1.00000
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