NiSn(H3Pd)2
Alexandria ALEXAlex-ID: agm007758063 · 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
ABC2D6_13_spg15
SnPd2 NiH4 H2
2025-05-27 19:52:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007758063).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007758063
data_agm007758063
_cell_length_a 4.65136
_cell_length_b 6.86308
_cell_length_c 6.86231
_cell_angle_alpha 79.24059
_cell_angle_beta 69.40500
_cell_angle_gamma 69.45403
_cell_volume 191.51893
_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 0.24978 0.41552 0.58465 1.00000
Ni2 Ni 0.75022 0.58448 0.41535 1.00000
Sn1 Sn 0.24988 0.76075 0.23981 1.00000
Sn2 Sn 0.75012 0.23925 0.76019 1.00000
H1 H 0.35978 0.14757 0.58277 1.00000
H2 H 0.13945 0.41712 0.85261 1.00000
H3 H 0.64022 0.85243 0.41723 1.00000
H4 H 0.86055 0.58288 0.14739 1.00000
H5 H 0.90985 0.85337 0.82508 1.00000
H6 H 0.58996 0.17530 0.14671 1.00000
H7 H 0.09015 0.14663 0.17492 1.00000
H8 H 0.41004 0.82470 0.85329 1.00000
H9 H 0.38871 0.61602 0.59616 1.00000
H10 H 0.11184 0.40447 0.38349 1.00000
H11 H 0.61129 0.38398 0.40384 1.00000
H12 H 0.88816 0.59553 0.61651 1.00000
Pd1 Pd 0.75074 0.63699 0.89866 1.00000
Pd2 Pd 0.74888 0.10190 0.36317 1.00000
Pd3 Pd 0.24926 0.36301 0.10134 1.00000
Pd4 Pd 0.25112 0.89810 0.63683 1.00000
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