HfNi2H8Pd
Alexandria ALEXAlex-ID: agm007407485 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_38_spg12
NiH4 HfNiH3 H4Pd HfPd3
2024-10-15 11:17:13.406545
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407485).
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 agm007407485
data_agm007407485
_cell_length_a 3.14249
_cell_length_b 4.80690
_cell_length_c 6.11664
_cell_angle_alpha 103.08644
_cell_angle_beta 94.63458
_cell_angle_gamma 99.10761
_cell_volume 88.20550
_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
Hf1 Hf 0.50000 0.00000 0.50000 1.00000
Ni1 Ni 0.86686 0.49735 0.29344 1.00000
Ni2 Ni 0.13314 0.50265 0.70656 1.00000
H1 H 0.96091 0.72435 0.54467 1.00000
H2 H 0.39164 0.58464 0.27645 1.00000
H3 H 0.03909 0.27565 0.45533 1.00000
H4 H 0.56837 0.17521 0.14994 1.00000
H5 H 0.43163 0.82479 0.85006 1.00000
H6 H 0.94821 0.81654 0.22971 1.00000
H7 H 0.05179 0.18346 0.77029 1.00000
H8 H 0.60836 0.41536 0.72355 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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