AcBe(H6Pd)2
Alexandria ALEXAlex-ID: agm099200735 · 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
ABC2D12_56_spg1
BeH4 Ac(H3Pd)2 H2
2025-05-27 22:53:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099200735).
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 agm099200735
data_agm099200735
_cell_length_a 4.87924
_cell_length_b 6.68263
_cell_length_c 15.21676
_cell_angle_alpha 90.94108
_cell_angle_beta 85.93295
_cell_angle_gamma 65.82373
_cell_volume 450.93817
_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
Ac1 Ac 0.20098 0.04784 0.95098 1.00000
Ac2 Ac 0.56087 0.67252 0.32558 1.00000
Ac3 Ac 0.15723 0.31039 0.64060 1.00000
Be1 Be 0.99428 0.97884 0.49598 1.00000
Be2 Be 0.67061 0.60005 0.84238 1.00000
Be3 Be 0.23398 0.38844 0.18559 1.00000
H1 H 0.58655 0.43792 0.62847 1.00000
H2 H 0.38959 0.46185 0.42775 1.00000
H3 H 0.50542 0.89745 0.67836 1.00000
H4 H 0.40471 0.09986 0.34282 1.00000
H5 H 0.52215 0.87897 0.62812 1.00000
H6 H 0.42530 0.07628 0.39172 1.00000
H7 H 0.37557 0.14261 0.80107 1.00000
H8 H 0.88106 0.34612 0.84336 1.00000
H9 H 0.02208 0.46325 0.00348 1.00000
H10 H 0.89810 0.04715 0.69311 1.00000
H11 H 0.15545 0.44695 0.96889 1.00000
H12 H 0.95537 0.99608 0.64521 1.00000
H13 H 0.99435 0.87646 0.23772 1.00000
H14 H 0.93195 0.56755 0.15765 1.00000
H15 H 0.74129 0.25941 0.34423 1.00000
H16 H 0.87874 0.81033 0.00361 1.00000
H17 H 0.78989 0.24538 0.29341 1.00000
H18 H 0.89813 0.85384 0.04872 1.00000
H19 H 0.45519 0.74906 0.14644 1.00000
H20 H 0.45168 0.44802 0.75817 1.00000
H21 H 0.19698 0.51594 0.26850 1.00000
H22 H 0.86598 0.63243 0.76627 1.00000
H23 H 0.88102 0.92491 0.19644 1.00000
H24 H 0.40102 0.80243 0.80659 1.00000
H25 H 0.23812 0.03141 0.51797 1.00000
H26 H 0.39863 0.14286 0.20716 1.00000
H27 H 0.66075 0.13415 0.51402 1.00000
H28 H 0.86546 0.19164 0.09986 1.00000
H29 H 0.02014 0.79510 0.55724 1.00000
H30 H 0.38162 0.43815 0.10099 1.00000
H31 H 0.89284 0.96759 0.82662 1.00000
H32 H 0.64949 0.66166 0.51536 1.00000
H33 H 0.64560 0.69913 0.92802 1.00000
H34 H 0.03119 0.86577 0.40348 1.00000
H35 H 0.61425 0.19008 0.94972 1.00000
H36 H 0.95146 0.40320 0.42983 1.00000
Pd1 Pd 0.13798 0.05544 0.17429 1.00000
Pd2 Pd 0.14800 0.69821 0.80172 1.00000
Pd3 Pd 0.64232 0.39914 0.51487 1.00000
Pd4 Pd 0.67691 0.47768 0.13071 1.00000
Pd5 Pd 0.60878 0.25170 0.83401 1.00000
Pd6 Pd 0.01093 0.61878 0.47292 1.00000
