K4CaF8
Alexandria ALEXAlex-ID: agm097636615 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1785_spg1
KF3 KCaF3 KF
2025-06-15 09:15:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097636615).
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 agm097636615
data_agm097636615
_cell_length_a 4.71280
_cell_length_b 7.96121
_cell_length_c 8.71393
_cell_angle_alpha 55.06141
_cell_angle_beta 90.50823
_cell_angle_gamma 89.29119
_cell_volume 267.94606
_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 0.10457 0.95896 0.81463 1.00000
K2 K 0.61759 0.59026 0.82342 1.00000
K3 K 0.12641 0.51171 0.54458 1.00000
K4 K 0.12273 0.07664 0.35026 1.00000
Ca1 Ca 0.61428 0.87670 0.15641 1.00000
F1 F 0.38867 0.20252 0.00803 1.00000
F2 F 0.11612 0.82382 0.19131 1.00000
F3 F 0.11262 0.73255 0.68846 1.00000
F4 F 0.41014 0.23694 0.50622 1.00000
F5 F 0.61796 0.72599 0.45950 1.00000
F6 F 0.83077 0.26022 0.48510 1.00000
F7 F 0.82718 0.19695 0.01846 1.00000
F8 F 0.61097 0.80673 0.95362 1.00000
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