NiAs(H3Pd)2
Alexandria ALEXAlex-ID: agm007705697 · 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
ABC2D6_3265_spg2
AsH9 H4Pd AsPd2 Ni11As8
2025-05-27 04:47:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007705697).
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 agm007705697
data_agm007705697
_cell_length_a 4.40451
_cell_length_b 7.04701
_cell_length_c 6.80602
_cell_angle_alpha 100.84748
_cell_angle_beta 108.05271
_cell_angle_gamma 104.64651
_cell_volume 185.98625
_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 0.70250 0.17495 0.63830 1.00000
Ni2 Ni 0.29750 0.82505 0.36170 1.00000
As1 As 0.71679 0.81754 0.17827 1.00000
As2 As 0.28321 0.18246 0.82173 1.00000
H1 H 0.07651 0.64733 0.12856 1.00000
H2 H 0.36196 0.07138 0.38929 1.00000
H3 H 0.92349 0.35267 0.87144 1.00000
H4 H 0.63804 0.92862 0.61071 1.00000
H5 H 0.01247 0.73031 0.81401 1.00000
H6 H 0.60994 0.39901 0.30800 1.00000
H7 H 0.98753 0.26969 0.18599 1.00000
H8 H 0.39006 0.60099 0.69200 1.00000
H9 H 0.65746 0.38965 0.60746 1.00000
H10 H 0.90782 0.21654 0.48154 1.00000
H11 H 0.34254 0.61035 0.39254 1.00000
H12 H 0.09218 0.78346 0.51846 1.00000
Pd1 Pd 0.38017 0.84506 0.78392 1.00000
Pd2 Pd 0.28953 0.45939 0.14171 1.00000
Pd3 Pd 0.61983 0.15494 0.21608 1.00000
Pd4 Pd 0.71047 0.54061 0.85829 1.00000
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