PmNi2F8
Alexandria ALEXAlex-ID: agm005996950 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_1504_spg12
NiF3 NiF2 PmF3
2023-09-26 23:29:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996950).
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 agm005996950
data_agm005996950
_cell_length_a 4.09838
_cell_length_b 6.01801
_cell_length_c 7.67864
_cell_angle_alpha 129.68870
_cell_angle_beta 89.98367
_cell_angle_gamma 98.19105
_cell_volume 143.22490
_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
Pm1 Pm 0.00000 0.00000 0.99999 1.00000
Ni1 Ni 0.28862 0.25228 0.62623 1.00000
Ni2 Ni 0.71138 0.74772 0.37375 1.00000
F1 F 0.23062 0.79844 0.39917 1.00000
F2 F 0.76938 0.20156 0.60082 1.00000
F3 F 0.77048 0.76741 0.13607 1.00000
F4 F 0.22984 0.23233 0.36871 1.00000
F5 F 0.37005 0.68756 0.84386 1.00000
F6 F 0.22953 0.23259 0.86392 1.00000
F7 F 0.77016 0.76767 0.63127 1.00000
F8 F 0.62995 0.31244 0.15612 1.00000
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