CsYBeF6
Alexandria ALEXAlex-ID: agm065589009 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_6_spg11
CsYBeF6
2025-01-20 12:27:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065589009).
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 agm065589009
data_agm065589009
_cell_length_a 6.72165
_cell_length_b 5.93911
_cell_length_c 7.66444
_cell_angle_alpha 90.00000
_cell_angle_beta 115.69989
_cell_angle_gamma 90.00000
_cell_volume 275.70186
_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
Cs1 Cs 0.89114 0.75000 0.27683 1.00000
Cs2 Cs 0.10886 0.25000 0.72317 1.00000
Y1 Y 0.58982 0.75000 0.67599 1.00000
Y2 Y 0.41018 0.25000 0.32401 1.00000
Be1 Be 0.23413 0.75000 0.96845 1.00000
Be2 Be 0.76587 0.25000 0.03155 1.00000
F1 F 0.29491 0.53625 0.10078 1.00000
F2 F 0.70509 0.46375 0.89922 1.00000
F3 F 0.70509 0.03625 0.89922 1.00000
F4 F 0.29491 0.96375 0.10078 1.00000
F5 F 0.36117 0.75000 0.83843 1.00000
F6 F 0.63883 0.25000 0.16157 1.00000
F7 F 0.31572 0.50010 0.50299 1.00000
F8 F 0.68428 0.49990 0.49701 1.00000
F9 F 0.68428 0.00010 0.49701 1.00000
F10 F 0.31572 0.99990 0.50299 1.00000
F11 F 0.98087 0.75000 0.82734 1.00000
F12 F 0.01913 0.25000 0.17266 1.00000
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