H6NF2
Alexandria ALEXAlex-ID: agm005640023 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2665_spg1
H5NF2 H7NF2
2023-07-12 20:24:53.323571
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005640023).
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 agm005640023
data_agm005640023
_cell_length_a 4.22711
_cell_length_b 14.89988
_cell_length_c 4.36318
_cell_angle_alpha 82.38169
_cell_angle_beta 117.80452
_cell_angle_gamma 96.68541
_cell_volume 240.46665
_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
H1 H 0.98026 0.97020 0.64649 1.00000
H2 H 0.86977 0.06109 0.34463 1.00000
H3 H 0.08232 0.24184 0.22481 1.00000
H4 H 0.58902 0.25810 0.22487 1.00000
H5 H 0.44841 0.43945 0.19296 1.00000
H6 H 0.60559 0.53098 0.01668 1.00000
H7 H 0.99287 0.96762 0.25411 1.00000
H8 H 0.58269 0.96751 0.25820 1.00000
H9 H 0.14857 0.74254 0.74885 1.00000
H10 H 0.63638 0.75612 0.71080 1.00000
H11 H 0.19572 0.53097 0.02095 1.00000
H12 H 0.59373 0.53420 0.40938 1.00000
N1 N 0.46097 0.50971 0.15994 1.00000
N2 N 0.85639 0.99083 0.37700 1.00000
F1 F 0.39701 0.29167 0.22515 1.00000
F2 F 0.86327 0.20823 0.22611 1.00000
F3 F 0.38045 0.71436 0.82577 1.00000
F4 F 0.81658 0.78459 0.63329 1.00000
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