K2Ca3HoF12
Alexandria ALEXAlex-ID: agm004498409 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
KHoF4 KF3 K2HoF5 CaF2
2022-06-19 10:28:15.885370
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004498409).
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 agm004498409
data_agm004498409
_cell_length_a 8.33216
_cell_length_b 8.33216
_cell_length_c 8.33216
_cell_angle_alpha 57.51315
_cell_angle_beta 57.51315
_cell_angle_gamma 57.51315
_cell_volume 385.63963
_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 0.58805 0.58805 0.58805 1.00000
K2 K 0.41195 0.41195 0.41195 1.00000
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.50000 0.00000 1.00000
Ca3 Ca 0.00000 0.00000 0.50000 1.00000
Ho1 Ho 0.00000 0.00000 0.00000 1.00000
F1 F 0.34211 0.34211 0.90152 1.00000
F2 F 0.93680 0.93680 0.31275 1.00000
F3 F 0.31275 0.93680 0.93680 1.00000
F4 F 0.90152 0.34211 0.34211 1.00000
F5 F 0.93680 0.31275 0.93680 1.00000
F6 F 0.34211 0.90152 0.34211 1.00000
F7 F 0.65789 0.65789 0.09848 1.00000
F8 F 0.06320 0.06320 0.68725 1.00000
F9 F 0.68725 0.06320 0.06320 1.00000
F10 F 0.09848 0.65789 0.65789 1.00000
F11 F 0.06320 0.68725 0.06320 1.00000
F12 F 0.65789 0.09848 0.65789 1.00000
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