Ba2H4Pd
Alexandria ALEXAlex-ID: agm003237337 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_9_spg62
Ba2H4Pd
2021-12-13 00:12:52.888036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003237337).
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 agm003237337
data_agm003237337
_cell_length_a 5.78286
_cell_length_b 8.08050
_cell_length_c 10.21535
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 477.34652
_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
Ba1 Ba 0.25000 0.85303 0.40471 1.00000
Ba2 Ba 0.25000 0.35303 0.09529 1.00000
Ba3 Ba 0.75000 0.14697 0.59529 1.00000
Ba4 Ba 0.75000 0.64697 0.90471 1.00000
Ba5 Ba 0.25000 0.01135 0.83255 1.00000
Ba6 Ba 0.25000 0.51135 0.66745 1.00000
Ba7 Ba 0.75000 0.98865 0.16745 1.00000
Ba8 Ba 0.75000 0.48865 0.33255 1.00000
H1 H 0.25000 0.17175 0.58046 1.00000
H2 H 0.25000 0.67175 0.91954 1.00000
H3 H 0.75000 0.82825 0.41954 1.00000
H4 H 0.75000 0.32825 0.08046 1.00000
H5 H 0.25000 0.47730 0.38943 1.00000
H6 H 0.25000 0.97730 0.11057 1.00000
H7 H 0.75000 0.52270 0.61057 1.00000
H8 H 0.75000 0.02270 0.88943 1.00000
H9 H 0.99179 0.18026 0.34410 1.00000
H10 H 0.50821 0.68026 0.15590 1.00000
H11 H 0.49179 0.81974 0.65590 1.00000
H12 H 0.00821 0.31974 0.84410 1.00000
H13 H 0.00821 0.81974 0.65590 1.00000
H14 H 0.49179 0.31974 0.84410 1.00000
H15 H 0.50821 0.18026 0.34410 1.00000
H16 H 0.99179 0.68026 0.15590 1.00000
Pd1 Pd 0.25000 0.25841 0.41786 1.00000
Pd2 Pd 0.25000 0.75841 0.08214 1.00000
Pd3 Pd 0.75000 0.74159 0.58214 1.00000
Pd4 Pd 0.75000 0.24159 0.91786 1.00000
