NiPdF5
Alexandria ALEXAlex-ID: agm005746641 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_731_spg15
PdF3 NiF2
2023-07-14 03:55:23.026674
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005746641).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005746641
data_agm005746641
_cell_length_a 5.24338
_cell_length_b 5.24338
_cell_length_c 7.97454
_cell_angle_alpha 107.15493
_cell_angle_beta 107.15493
_cell_angle_gamma 80.78860
_cell_volume 199.52800
_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 0.91775 0.58225 0.25000 1.00000
Ni2 Ni 0.08225 0.41775 0.75000 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.50000 1.00000
F1 F 0.82019 0.90122 0.15505 1.00000
F2 F 0.83929 0.26600 0.50820 1.00000
F3 F 0.40122 0.32019 0.65505 1.00000
F4 F 0.22424 0.27576 0.25000 1.00000
F5 F 0.23400 0.66071 0.99180 1.00000
F6 F 0.76600 0.33929 0.00820 1.00000
F7 F 0.77576 0.72424 0.75000 1.00000
F8 F 0.59878 0.67981 0.34495 1.00000
F9 F 0.16071 0.73400 0.49180 1.00000
F10 F 0.17981 0.09878 0.84495 1.00000
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