InNi(H3Pd)2
Alexandria ALEXAlex-ID: agm007758055 · 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
ABC2D6_3276_spg1
NiH4 InHPd3 H2 InPd
2025-05-28 03:13:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007758055).
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 agm007758055
data_agm007758055
_cell_length_a 5.26202
_cell_length_b 5.36476
_cell_length_c 7.03931
_cell_angle_alpha 77.83790
_cell_angle_beta 94.47000
_cell_angle_gamma 86.17082
_cell_volume 192.95824
_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
In1 In 0.77703 0.29478 0.67931 1.00000
In2 In 0.06732 0.80718 0.16364 1.00000
Ni1 Ni 0.38721 0.51639 0.83200 1.00000
Ni2 Ni 0.69648 0.50740 0.16208 1.00000
H1 H 0.47862 0.78845 0.69845 1.00000
H2 H 0.15377 0.75766 0.80047 1.00000
H3 H 0.58559 0.22826 0.23480 1.00000
H4 H 0.90809 0.26295 0.20482 1.00000
H5 H 0.28399 0.23495 0.93253 1.00000
H6 H 0.80773 0.86556 0.53657 1.00000
H7 H 0.61606 0.80262 0.17701 1.00000
H8 H 0.29279 0.06487 0.44200 1.00000
H9 H 0.28553 0.41789 0.63271 1.00000
H10 H 0.39337 0.55146 0.06065 1.00000
H11 H 0.70540 0.49680 0.39017 1.00000
H12 H 0.70126 0.48472 0.93351 1.00000
Pd1 Pd 0.24721 0.26447 0.20264 1.00000
Pd2 Pd 0.51897 0.78297 0.41978 1.00000
Pd3 Pd 0.82047 0.78114 0.78766 1.00000
Pd4 Pd 0.27309 0.08948 0.70920 1.00000
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