Cd2(PH3)3
Alexandria ALEXAlex-ID: agm006192004 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_562_spg12
PH3 Cd
2024-02-02 07:39:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192004).
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 agm006192004
data_agm006192004
_cell_length_a 16.33575
_cell_length_b 16.33115
_cell_length_c 10.19570
_cell_angle_alpha 15.04022
_cell_angle_beta 164.94836
_cell_angle_gamma 159.92431
_cell_volume 182.40982
_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 0.22210 0.77805 0.44834 1.00000
Cd2 Cd 0.77790 0.22195 0.55166 1.00000
P1 P 0.32261 0.67748 0.31649 1.00000
P2 P 0.00000 0.00000 0.00000 1.00000
P3 P 0.67740 0.32252 0.68351 1.00000
H1 H 0.94982 0.66603 0.48999 1.00000
H2 H 0.87026 0.12878 0.20557 1.00000
H3 H 0.50000 1.00000 0.00000 1.00000
H4 H 0.12974 0.87122 0.79443 1.00000
H5 H 0.66638 0.94985 0.51037 1.00000
H6 H 0.33362 0.05015 0.48963 1.00000
H7 H 0.05018 0.33397 0.51001 1.00000
H8 H 1.00000 0.50000 1.00000 1.00000
H9 H 0.50000 0.50000 1.00000 1.00000
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