ReNF2
Alexandria ALEXAlex-ID: agm075093992 · Space group: P6_122 (#178)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12503_spg178
Re2(NF)3 Re ReF6
2025-01-15 05:34:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075093992).
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 agm075093992
data_agm075093992
_cell_length_a 5.07302
_cell_length_b 5.07302
_cell_length_c 13.75638
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 306.59739
_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
Re1 Re 0.29527 0.59054 0.25000 1.00000
Re2 Re 0.40946 0.70473 0.58333 1.00000
Re3 Re 0.29527 0.70473 0.91667 1.00000
Re4 Re 0.70473 0.40946 0.75000 1.00000
Re5 Re 0.59054 0.29527 0.08333 1.00000
Re6 Re 0.70473 0.29527 0.41667 1.00000
N1 N 0.65788 0.65788 0.66667 1.00000
N2 N 0.34212 0.00000 0.00000 1.00000
N3 N 0.00000 0.34212 0.33333 1.00000
N4 N 0.34212 0.34212 0.16667 1.00000
N5 N 0.65788 0.00000 0.50000 1.00000
N6 N 0.00000 0.65788 0.83333 1.00000
F1 F 0.98303 0.62863 0.16556 1.00000
F2 F 0.37137 0.35440 0.49889 1.00000
F3 F 0.64560 0.01697 0.83222 1.00000
F4 F 0.01697 0.37137 0.66556 1.00000
F5 F 0.62863 0.64560 0.99889 1.00000
F6 F 0.35440 0.98303 0.33222 1.00000
F7 F 0.01697 0.64560 0.50111 1.00000
F8 F 0.35440 0.37137 0.83444 1.00000
F9 F 0.62863 0.98303 0.16778 1.00000
F10 F 0.98303 0.35440 0.00111 1.00000
F11 F 0.64560 0.62863 0.33444 1.00000
F12 F 0.37137 0.01697 0.66778 1.00000
