V2Ni4Pd
Alexandria ALEXAlex-ID: agm003445142 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_939_spg1
VNi3 VNi2 VPd2
2022-02-20 11:36:02.114197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003445142).
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 agm003445142
data_agm003445142
_cell_length_a 6.47356
_cell_length_b 7.35428
_cell_length_c 6.15028
_cell_angle_alpha 141.08668
_cell_angle_beta 93.50893
_cell_angle_gamma 99.63243
_cell_volume 172.45264
_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
V1 V 0.71262 0.36459 0.82796 1.00000
V2 V 0.61291 0.84831 0.19910 1.00000
V3 V 0.58376 0.25346 0.19286 1.00000
V4 V 0.16117 0.64225 0.95809 1.00000
Ni1 Ni 0.91168 0.21970 0.35221 1.00000
Ni2 Ni 0.38917 0.45361 0.07952 1.00000
Ni3 Ni 0.82515 0.67981 0.80171 1.00000
Ni4 Ni 0.72760 0.87967 0.63769 1.00000
Ni5 Ni 0.35586 0.24160 0.51452 1.00000
Ni6 Ni 0.37914 0.94826 0.56629 1.00000
Ni7 Ni 0.40563 0.66863 0.66475 1.00000
Ni8 Ni 0.01901 0.01911 0.50551 1.00000
Pd1 Pd 0.00388 0.49308 0.23871 1.00000
Pd2 Pd 0.16243 0.03791 0.96107 1.00000
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