H6NF8
Alexandria ALEXAlex-ID: agm072143028 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_176_spg148
H3N2F3 NF3 HF
2024-10-06 10:05:03.066273
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072143028).
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 agm072143028
data_agm072143028
_cell_length_a 6.21957
_cell_length_b 5.54385
_cell_length_c 6.20853
_cell_angle_alpha 105.12814
_cell_angle_beta 112.06344
_cell_angle_gamma 103.65328
_cell_volume 177.66631
_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 0.67823 0.33549 0.26367 1.00000
H2 H 0.72415 0.05501 0.40578 1.00000
H3 H 0.58602 0.66064 0.31839 1.00000
H4 H 0.31722 0.82174 0.73257 1.00000
H5 H 0.26403 0.09768 0.59083 1.00000
H6 H 0.40704 0.49622 0.68527 1.00000
N1 N 0.93943 0.65529 0.90160 1.00000
F1 F 0.02190 0.49719 0.02739 1.00000
F2 F 0.08346 0.91459 0.07755 1.00000
F3 F 0.16798 0.92882 0.60229 1.00000
F4 F 0.39570 0.31769 0.57398 1.00000
F5 F 0.42388 0.73649 0.83305 1.00000
F6 F 0.82203 0.22016 0.39119 1.00000
F7 F 0.59435 0.83774 0.42909 1.00000
F8 F 0.57455 0.42523 0.16729 1.00000
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