Na3H13Pd2
Alexandria ALEXAlex-ID: agm095273673 · 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
A2B3C13_21_spg1
NaH7 NaH3Pd
2025-05-27 14:38:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095273673).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm095273673
data_agm095273673
_cell_length_a 5.11729
_cell_length_b 5.07979
_cell_length_c 9.11894
_cell_angle_alpha 79.29086
_cell_angle_beta 76.28794
_cell_angle_gamma 59.76310
_cell_volume 198.33326
_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
Na1 Na 0.25181 0.23403 0.32482 1.00000
Na2 Na 0.77378 0.69941 0.68183 1.00000
Na3 Na 0.02380 0.97650 0.00187 1.00000
H1 H 0.59060 0.66815 0.42974 1.00000
H2 H 0.12885 0.48488 0.50733 1.00000
H3 H 0.82977 0.09901 0.34288 1.00000
H4 H 0.17839 0.90264 0.69645 1.00000
H5 H 0.16056 0.05478 0.65572 1.00000
H6 H 0.91701 0.93852 0.38071 1.00000
H7 H 0.98985 0.55063 0.10937 1.00000
H8 H 0.05876 0.40351 0.89734 1.00000
H9 H 0.57893 0.36412 0.10911 1.00000
H10 H 0.46964 0.58516 0.89858 1.00000
H11 H 0.39113 0.96137 0.10777 1.00000
H12 H 0.65391 0.98989 0.89677 1.00000
H13 H 0.45446 0.63623 0.45303 1.00000
Pd1 Pd 0.35796 0.31017 0.00031 1.00000
Pd2 Pd 0.69078 0.64103 0.00637 1.00000
获取直接链接