Pr6Zn2Ni
Alexandria ALEXAlex-ID: agm003494572 · 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_1285_spg14
Pr2Zn Pr4Zn3 Pr7ZnNi2
2022-03-10 09:42:58.064040
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003494572).
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 agm003494572
data_agm003494572
_cell_length_a 6.27772
_cell_length_b 8.18976
_cell_length_c 10.34772
_cell_angle_alpha 90.00000
_cell_angle_beta 90.92648
_cell_angle_gamma 90.00000
_cell_volume 531.93810
_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
Pr1 Pr 0.87806 0.96720 0.24881 1.00000
Pr2 Pr 0.85507 0.65960 0.55320 1.00000
Pr3 Pr 0.86058 0.69185 0.95043 1.00000
Pr4 Pr 0.63942 0.19185 0.54957 1.00000
Pr5 Pr 0.64493 0.15960 0.94680 1.00000
Pr6 Pr 0.62194 0.46720 0.25119 1.00000
Pr7 Pr 0.12194 0.03280 0.75119 1.00000
Pr8 Pr 0.14493 0.34040 0.44680 1.00000
Pr9 Pr 0.13942 0.30815 0.04957 1.00000
Pr10 Pr 0.36058 0.80815 0.45043 1.00000
Pr11 Pr 0.35507 0.84040 0.05320 1.00000
Pr12 Pr 0.37806 0.53280 0.74881 1.00000
Zn1 Zn 0.91263 0.38482 0.76385 1.00000
Zn2 Zn 0.58737 0.88482 0.73615 1.00000
Zn3 Zn 0.41263 0.11518 0.26385 1.00000
Zn4 Zn 0.08737 0.61518 0.23615 1.00000
Ni1 Ni 0.50000 0.50000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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