KCaScF6
Alexandria ALEXAlex-ID: agm005072216 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_143_spg74
KScF4 CaF2
2022-08-07 01:52:21.067855
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072216).
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 agm005072216
data_agm005072216
_cell_length_a 7.48685
_cell_length_b 7.62314
_cell_length_c 7.51753
_cell_angle_alpha 120.46579
_cell_angle_beta 119.86507
_cell_angle_gamma 90.00000
_cell_volume 301.85252
_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 0.85734 0.60734 0.71468 1.00000
K2 K 0.14266 0.39266 0.28532 1.00000
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.50000 0.00000 0.00000 1.00000
F1 F 0.57224 0.82224 0.14448 1.00000
F2 F 0.85996 0.10996 0.71991 1.00000
F3 F 0.82227 0.16054 0.26301 1.00000
F4 F 0.44074 0.60247 0.26301 1.00000
F5 F 0.44074 0.16054 0.26301 1.00000
F6 F 0.82227 0.60247 0.26301 1.00000
F7 F 0.42776 0.17776 0.85552 1.00000
F8 F 0.14004 0.89004 0.28009 1.00000
F9 F 0.17773 0.83946 0.73699 1.00000
F10 F 0.55926 0.39753 0.73699 1.00000
F11 F 0.55926 0.83946 0.73699 1.00000
F12 F 0.17773 0.39753 0.73699 1.00000
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