BaPa(CdH4)2
Alexandria ALEXAlex-ID: agm096533768 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_2760_spg6
PaH4 BaCd11 BaH2 CdH4
2025-05-27 21:53:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096533768).
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 agm096533768
data_agm096533768
_cell_length_a 3.81570
_cell_length_b 5.77649
_cell_length_c 7.15820
_cell_angle_alpha 99.26327
_cell_angle_beta 90.00010
_cell_angle_gamma 90.00341
_cell_volume 155.71866
_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 0.01884 0.34540 1.00000
Pa1 Pa 0.74996 0.04625 0.88102 1.00000
Cd1 Cd 0.75003 0.52505 0.51965 1.00000
Cd2 Cd 0.25002 0.49829 0.86333 1.00000
H1 H 0.74997 0.84013 0.10164 1.00000
H2 H 0.24999 0.02399 0.72463 1.00000
H3 H 0.75001 0.21086 0.17344 1.00000
H4 H 0.24997 0.84174 0.93701 1.00000
H5 H 0.75001 0.40863 0.97691 1.00000
H6 H 0.25000 0.17820 0.01375 1.00000
H7 H 0.25004 0.52647 0.39422 1.00000
H8 H 0.74999 0.88155 0.56900 1.00000
获取直接链接