Be2Cd2H5
Alexandria ALEXAlex-ID: agm007342035 · 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
A2B2C5_1591_spg6
CdH4 Cd BeH2
2024-02-10 14:34:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007342035).
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 agm007342035
data_agm007342035
_cell_length_a 2.78258
_cell_length_b 2.79477
_cell_length_c 13.10925
_cell_angle_alpha 89.51570
_cell_angle_beta 95.72811
_cell_angle_gamma 89.97584
_cell_volume 101.43366
_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
Be1 Be 0.19057 0.89058 0.74816 1.00000
Be2 Be 0.39226 0.88904 0.22096 1.00000
Cd1 Cd 0.30251 0.37505 0.00062 1.00000
Cd2 Cd 0.48910 0.87619 0.47850 1.00000
H1 H 0.21409 0.38845 0.79865 1.00000
H2 H 0.36722 0.39060 0.17037 1.00000
H3 H 0.44778 0.89010 0.32983 1.00000
H4 H 0.66727 0.89218 0.69928 1.00000
H5 H 0.87352 0.88720 0.18078 1.00000
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