CsCdH3
Alexandria ALEXAlex-ID: agm005755641 · 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
ABC3_7528_spg12
CdH4 Cs2CdH4 Cd
2023-07-07 16:15:14.356626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755641).
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 agm005755641
data_agm005755641
_cell_length_a 6.47521
_cell_length_b 5.75895
_cell_length_c 6.47665
_cell_angle_alpha 89.12642
_cell_angle_beta 121.67740
_cell_angle_gamma 89.10323
_cell_volume 205.43177
_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
Cs1 Cs 0.31856 0.90104 0.41606 1.00000
Cs2 Cs 0.66693 0.40091 0.06793 1.00000
Cd1 Cd 0.99274 0.15078 0.74198 1.00000
Cd2 Cd 0.99272 0.65074 0.74200 1.00000
H1 H 0.15249 0.30425 0.02807 1.00000
H2 H 0.83301 0.99720 0.45588 1.00000
H3 H 0.27883 0.80400 0.90165 1.00000
H4 H 0.84395 0.90103 0.89060 1.00000
H5 H 0.14153 0.40036 0.59333 1.00000
H6 H 0.70665 0.49744 0.58228 1.00000
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