NiPdF4
Alexandria ALEXAlex-ID: agm005758694 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_396_spg12
PdF2 NiF2
2023-07-28 07:39:17.484348
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758694).
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 agm005758694
data_agm005758694
_cell_length_a 3.23276
_cell_length_b 6.61913
_cell_length_c 8.19325
_cell_angle_alpha 73.75440
_cell_angle_beta 78.62194
_cell_angle_gamma 75.86555
_cell_volume 161.64969
_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 0.75000 0.75000 0.25000 1.00000
Ni2 Ni 0.25000 0.25000 0.75000 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.00000 0.00000 0.50000 1.00000
F1 F 0.69504 0.19458 0.91535 1.00000
F2 F 0.80497 0.30542 0.58465 1.00000
F3 F 0.42494 0.95773 0.69239 1.00000
F4 F 0.07506 0.54227 0.80761 1.00000
F5 F 0.57506 0.04227 0.30761 1.00000
F6 F 0.30496 0.80542 0.08465 1.00000
F7 F 0.19503 0.69458 0.41535 1.00000
F8 F 0.92494 0.45773 0.19239 1.00000
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