BeNF3
Alexandria ALEXAlex-ID: agm005282226 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4565_spg14
NF3 N2 BeF2
2024-10-03 23:33:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282226).
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 agm005282226
data_agm005282226
_cell_length_a 4.87737
_cell_length_b 4.79574
_cell_length_c 11.67764
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 273.14726
_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
Be1 Be 0.77115 0.75000 0.82154 1.00000
Be2 Be 0.27115 0.75000 0.67846 1.00000
Be3 Be 0.22885 0.25000 0.17846 1.00000
Be4 Be 0.72885 0.25000 0.32154 1.00000
N1 N 0.90461 0.25000 0.91759 1.00000
N2 N 0.40461 0.25000 0.58241 1.00000
N3 N 0.09539 0.75000 0.08241 1.00000
N4 N 0.59539 0.75000 0.41759 1.00000
F1 F 0.06920 0.75000 0.78108 1.00000
F2 F 0.56920 0.75000 0.71892 1.00000
F3 F 0.93080 0.25000 0.21892 1.00000
F4 F 0.43080 0.25000 0.28108 1.00000
F5 F 0.69299 0.00916 0.90280 1.00000
F6 F 0.19299 0.49084 0.59720 1.00000
F7 F 0.30701 0.50916 0.09720 1.00000
F8 F 0.80701 0.99084 0.40280 1.00000
F9 F 0.30701 0.99084 0.09720 1.00000
F10 F 0.80701 0.50916 0.40280 1.00000
F11 F 0.69299 0.49084 0.90280 1.00000
F12 F 0.19299 0.00916 0.59720 1.00000
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