Zr6NiPd2
Alexandria ALEXAlex-ID: agm003494597 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1057_spg14
Zr2Ni Zr2Pd
2022-03-10 08:46:44.534460
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003494597).
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 agm003494597
data_agm003494597
_cell_length_a 5.72031
_cell_length_b 7.31233
_cell_length_c 8.85178
_cell_angle_alpha 90.00000
_cell_angle_beta 87.42671
_cell_angle_gamma 90.00000
_cell_volume 369.88602
_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
Zr1 Zr 0.83343 0.94692 0.24779 1.00000
Zr2 Zr 0.84766 0.65439 0.53998 1.00000
Zr3 Zr 0.86063 0.73067 0.93862 1.00000
Zr4 Zr 0.63937 0.23067 0.56138 1.00000
Zr5 Zr 0.65234 0.15439 0.96002 1.00000
Zr6 Zr 0.66657 0.44692 0.25221 1.00000
Zr7 Zr 0.16657 0.05308 0.75221 1.00000
Zr8 Zr 0.15234 0.34561 0.46002 1.00000
Zr9 Zr 0.13937 0.26933 0.06138 1.00000
Zr10 Zr 0.36063 0.76933 0.43862 1.00000
Zr11 Zr 0.34766 0.84561 0.03998 1.00000
Zr12 Zr 0.33343 0.55308 0.74779 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.88240 0.40562 0.78730 1.00000
Pd2 Pd 0.61760 0.90562 0.71270 1.00000
Pd3 Pd 0.38240 0.09438 0.28730 1.00000
Pd4 Pd 0.11760 0.59438 0.21270 1.00000
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