BaCdH5
Alexandria ALEXAlex-ID: agm007354557 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_2208_spg15
BaCd11 CdH4 BaH2
2024-08-14 02:29:07.374776
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354557).
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 agm007354557
data_agm007354557
_cell_length_a 7.01521
_cell_length_b 7.01521
_cell_length_c 5.54760
_cell_angle_alpha 88.98214
_cell_angle_beta 88.98214
_cell_angle_gamma 137.79689
_cell_volume 183.17741
_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 0.63784 0.36216 0.75000 1.00000
Ba2 Ba 0.36216 0.63784 0.25000 1.00000
Cd1 Cd 0.92268 0.07732 0.75000 1.00000
Cd2 Cd 0.07732 0.92268 0.25000 1.00000
H1 H 0.75550 0.75546 0.47759 1.00000
H2 H 0.79990 0.19208 0.44121 1.00000
H3 H 0.79195 0.20805 0.25000 1.00000
H4 H 0.80792 0.20010 0.05879 1.00000
H5 H 0.75546 0.75550 0.97759 1.00000
H6 H 0.24454 0.24450 0.02241 1.00000
H7 H 0.19208 0.79990 0.94121 1.00000
H8 H 0.20805 0.79195 0.75000 1.00000
H9 H 0.20010 0.80792 0.55879 1.00000
H10 H 0.24450 0.24454 0.52241 1.00000
获取直接链接