KYbBeF6
Alexandria ALEXAlex-ID: agm005254205 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_7_spg11
KYbBeF6
2023-05-07 12:43:25.596559
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254205).
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 agm005254205
data_agm005254205
_cell_length_a 5.85392
_cell_length_b 6.46338
_cell_length_c 7.09207
_cell_angle_alpha 66.99039
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 246.98769
_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 0.75000 0.93054 0.20478 1.00000
K2 K 0.25000 0.06946 0.79522 1.00000
Yb1 Yb 0.75000 0.61286 0.81746 1.00000
Yb2 Yb 0.25000 0.38714 0.18254 1.00000
Be1 Be 0.75000 0.23063 0.53809 1.00000
Be2 Be 0.25000 0.76937 0.46191 1.00000
F1 F 0.96574 0.23034 0.40788 1.00000
F2 F 0.03426 0.76966 0.59212 1.00000
F3 F 0.46574 0.76966 0.59212 1.00000
F4 F 0.53426 0.23034 0.40788 1.00000
F5 F 0.75000 0.43969 0.59211 1.00000
F6 F 0.25000 0.56031 0.40789 1.00000
F7 F 0.99825 0.32199 0.96576 1.00000
F8 F 0.00175 0.67801 0.03424 1.00000
F9 F 0.49825 0.67801 0.03424 1.00000
F10 F 0.50175 0.32199 0.96576 1.00000
F11 F 0.75000 0.01192 0.74051 1.00000
F12 F 0.25000 0.98808 0.25949 1.00000
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