CdH4Pb
Alexandria ALEXAlex-ID: agm096687752 · 空间群: I4_1/a (#88)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_7_spg141
CdH4 Pb
2025-06-11 17:46:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096687752).
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 agm096687752
data_agm096687752
_cell_length_a 6.94327
_cell_length_b 6.94327
_cell_length_c 5.24446
_cell_angle_alpha 67.81582
_cell_angle_beta 112.18418
_cell_angle_gamma 64.53387
_cell_volume 161.37100
_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
Cd1 Cd 0.00052 0.24978 0.99998 1.00000
Cd2 Cd 0.75022 0.99948 0.49998 1.00000
H1 H 0.56509 0.35345 0.08701 1.00000
H2 H 0.80941 0.77168 0.37380 1.00000
H3 H 0.10400 0.81477 0.91293 1.00000
H4 H 0.52237 0.05844 0.62611 1.00000
H5 H 0.18523 0.89600 0.41293 1.00000
H6 H 0.22832 0.19059 0.87380 1.00000
H7 H 0.64655 0.43491 0.58701 1.00000
H8 H 0.94156 0.47763 0.12611 1.00000
Pb1 Pb 0.50031 0.74960 0.99989 1.00000
Pb2 Pb 0.25040 0.49969 0.49989 1.00000
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