BaH4Pd3
Alexandria ALEXAlex-ID: agm007118959 · 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
AB3C4_1_spg121
Ba2H3Pd17 Ba(H2Pd)2 HPd
2024-12-10 22:03:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007118959).
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
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# CIF generated by HEAS from Alexandria entry agm007118959
data_agm007118959
_cell_length_a 4.64282
_cell_length_b 4.96671
_cell_length_c 6.33411
_cell_angle_alpha 99.81956
_cell_angle_beta 112.58884
_cell_angle_gamma 114.81706
_cell_volume 112.40204
_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 0.00770 0.94485 0.51256 1.00000
H1 H 0.37192 0.47903 0.98047 1.00000
H2 H 0.82620 0.24238 0.14320 1.00000
H3 H 0.68242 0.56478 0.73972 1.00000
H4 H 0.32968 0.88904 0.22618 1.00000
Pd1 Pd 0.39567 0.18510 0.11026 1.00000
Pd2 Pd 0.98970 0.48699 0.98649 1.00000
Pd3 Pd 0.62260 0.82078 0.91407 1.00000
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