KCaAlF6
Alexandria ALEXAlex-ID: agm005072736 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_212_spg74
KAlF4 CaF2
2022-08-06 16:20:07.519044
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072736).
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 agm005072736
data_agm005072736
_cell_length_a 7.56961
_cell_length_b 7.21809
_cell_length_c 7.18098
_cell_angle_alpha 120.17110
_cell_angle_beta 121.80697
_cell_angle_gamma 90.00000
_cell_volume 268.87595
_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 0.84883 0.59883 0.69765 1.00000
K2 K 0.15117 0.40117 0.30235 1.00000
Ca1 Ca 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.00000 0.00000 1.00000
F1 F 0.54154 0.79154 0.08308 1.00000
F2 F 0.86741 0.11741 0.73482 1.00000
F3 F 0.79711 0.15354 0.25767 1.00000
F4 F 0.46056 0.60413 0.25767 1.00000
F5 F 0.46056 0.15354 0.25767 1.00000
F6 F 0.79711 0.60413 0.25767 1.00000
F7 F 0.45846 0.20846 0.91692 1.00000
F8 F 0.13259 0.88259 0.26518 1.00000
F9 F 0.20289 0.84646 0.74233 1.00000
F10 F 0.53944 0.39587 0.74233 1.00000
F11 F 0.53944 0.84646 0.74233 1.00000
F12 F 0.20289 0.39587 0.74233 1.00000
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