Cs(CdH2)2
Alexandria ALEXAlex-ID: agm003449754 · 空间群: Cccm (#66)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1262_spg66
CdH4 Cs2CdH4 Cd
2022-02-17 16:32:11.872136
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003449754).
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 agm003449754
data_agm003449754
_cell_length_a 5.13571
_cell_length_b 5.13571
_cell_length_c 11.38021
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.52929
_cell_volume 275.20286
_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 0.50000 0.50000 0.25000 1.00000
Cs2 Cs 0.50000 0.50000 0.75000 1.00000
Cd1 Cd 0.17172 0.82576 0.00000 1.00000
Cd2 Cd 0.82828 0.17424 0.00000 1.00000
Cd3 Cd 0.17424 0.82828 0.50000 1.00000
Cd4 Cd 0.82576 0.17172 0.50000 1.00000
H1 H 0.53698 0.76666 0.00000 1.00000
H2 H 0.46302 0.23334 0.00000 1.00000
H3 H 0.23334 0.46302 0.50000 1.00000
H4 H 0.76666 0.53698 0.50000 1.00000
H5 H 0.50000 0.00000 0.38551 1.00000
H6 H 0.00000 0.50000 0.11449 1.00000
H7 H 0.50000 0.00000 0.61449 1.00000
H8 H 0.00000 0.50000 0.88551 1.00000
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