NpAs(H3Pd)2
Alexandria ALEXAlex-ID: agm007706472 · 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_491_spg15
AsH9 H4Pd NpH3 NpAsHPd
2025-05-28 02:04:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706472).
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 agm007706472
data_agm007706472
_cell_length_a 6.61789
_cell_length_b 6.61789
_cell_length_c 5.07829
_cell_angle_alpha 75.37165
_cell_angle_beta 104.62835
_cell_angle_gamma 88.70349
_cell_volume 207.33677
_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 0.17422 0.16837 0.24941 1.00000
Np2 Np 0.83163 0.82578 0.74941 1.00000
As1 As 0.70118 0.69531 0.24943 1.00000
As2 As 0.30469 0.29882 0.74943 1.00000
H1 H 0.03635 0.52705 0.07807 1.00000
H2 H 0.53291 0.03047 0.42077 1.00000
H3 H 0.96953 0.46709 0.92077 1.00000
H4 H 0.47295 0.96365 0.57807 1.00000
H5 H 0.11769 0.87581 0.07680 1.00000
H6 H 0.88167 0.11181 0.42204 1.00000
H7 H 0.88819 0.11833 0.92204 1.00000
H8 H 0.12419 0.88231 0.57680 1.00000
H9 H 0.40195 0.66638 0.25603 1.00000
H10 H 0.67224 0.39607 0.24282 1.00000
H11 H 0.60393 0.32776 0.74282 1.00000
H12 H 0.33362 0.59805 0.75603 1.00000
Pd1 Pd 0.34300 0.82799 0.88413 1.00000
Pd2 Pd 0.83386 0.33713 0.61470 1.00000
Pd3 Pd 0.66287 0.16614 0.11470 1.00000
Pd4 Pd 0.17201 0.65700 0.38413 1.00000
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