YBeNF6
Alexandria ALEXAlex-ID: agm005276162 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_616_spg11
YF3 BeF2 N2 NF3
2023-05-07 13:04:38.835204
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276162).
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 agm005276162
data_agm005276162
_cell_length_a 5.82562
_cell_length_b 6.78833
_cell_length_c 7.75987
_cell_angle_alpha 63.32679
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 274.21639
_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
Y1 Y 0.75000 0.60319 0.77807 1.00000
Y2 Y 0.25000 0.39681 0.22193 1.00000
Be1 Be 0.75000 0.21616 0.56001 1.00000
Be2 Be 0.25000 0.78384 0.43999 1.00000
N1 N 0.75000 0.79950 0.11032 1.00000
N2 N 0.25000 0.20050 0.88968 1.00000
F1 F 0.53346 0.28768 0.42597 1.00000
F2 F 0.46654 0.71232 0.57403 1.00000
F3 F 0.03346 0.71232 0.57403 1.00000
F4 F 0.96654 0.28768 0.42597 1.00000
F5 F 0.75000 0.33350 0.69222 1.00000
F6 F 0.25000 0.66650 0.30778 1.00000
F7 F 0.45309 0.34761 0.97205 1.00000
F8 F 0.54691 0.65239 0.02795 1.00000
F9 F 0.95309 0.65239 0.02795 1.00000
F10 F 0.04691 0.34761 0.97205 1.00000
F11 F 0.75000 0.96278 0.68695 1.00000
F12 F 0.25000 0.03722 0.31305 1.00000
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