NiPF7
Alexandria ALEXAlex-ID: agm013155657 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_18_spg74
PF5 NiF2
2025-01-04 05:38:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013155657).
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 agm013155657
data_agm013155657
_cell_length_a 7.07777
_cell_length_b 7.07777
_cell_length_c 7.07777
_cell_angle_alpha 125.26997
_cell_angle_beta 120.41106
_cell_angle_gamma 85.20275
_cell_volume 238.43451
_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
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.50000 0.50000 0.00000 1.00000
F1 F 0.75000 0.11561 0.36561 1.00000
F2 F 0.25000 0.88439 0.63439 1.00000
F3 F 0.02592 0.26700 0.24108 1.00000
F4 F 0.47408 0.71515 0.24108 1.00000
F5 F 0.55713 0.36065 0.14008 1.00000
F6 F 0.94287 0.08295 0.80352 1.00000
F7 F 0.77942 0.63935 0.19648 1.00000
F8 F 0.72058 0.91705 0.85992 1.00000
F9 F 0.44287 0.63935 0.85992 1.00000
F10 F 0.05713 0.91705 0.19648 1.00000
F11 F 0.22058 0.36065 0.80352 1.00000
F12 F 0.27942 0.08295 0.14008 1.00000
F13 F 0.52592 0.28485 0.75892 1.00000
F14 F 0.97408 0.73300 0.75892 1.00000
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