NpBi(H3Pd)2
Alexandria ALEXAlex-ID: agm007706492 · 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_120_spg15
H4Pd BiPd NpH3 HPd
2025-05-27 20:05:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706492).
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 agm007706492
data_agm007706492
_cell_length_a 6.19131
_cell_length_b 6.05385
_cell_length_c 6.47086
_cell_angle_alpha 106.25590
_cell_angle_beta 102.06797
_cell_angle_gamma 96.29688
_cell_volume 224.00928
_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
Np1 Np 0.76209 0.14546 0.84156 1.00000
Np2 Np 0.23791 0.85454 0.15844 1.00000
Bi1 Bi 0.75286 0.62536 0.38153 1.00000
Bi2 Bi 0.24714 0.37464 0.61847 1.00000
H1 H 0.91270 0.55471 0.01084 1.00000
H2 H 0.58484 0.00789 0.44371 1.00000
H3 H 0.08730 0.44529 0.98916 1.00000
H4 H 0.41516 0.99211 0.55629 1.00000
H5 H 0.01017 0.87552 0.82737 1.00000
H6 H 0.54015 0.16942 0.13889 1.00000
H7 H 0.98983 0.12448 0.17263 1.00000
H8 H 0.45985 0.83058 0.86111 1.00000
H9 H 0.63546 0.44020 0.71068 1.00000
H10 H 0.87446 0.28694 0.58308 1.00000
H11 H 0.36454 0.55980 0.28932 1.00000
H12 H 0.12554 0.71306 0.41692 1.00000
Pd1 Pd 0.21551 0.91645 0.68515 1.00000
Pd2 Pd 0.33059 0.32581 0.05319 1.00000
Pd3 Pd 0.78449 0.08355 0.31485 1.00000
Pd4 Pd 0.66941 0.67419 0.94681 1.00000
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