Cs6AgP2Pd3
Alexandria ALEXAlex-ID: agm071490922 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_637_spg212
Ag3(P3Pd10)2 Cs2PPd Cs3Ag3P2 Cs
2024-09-10 11:41:30.491484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071490922).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm071490922
data_agm071490922
_cell_length_a 13.03459
_cell_length_b 13.03459
_cell_length_c 13.03459
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2214.58151
_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 0.92885 0.33926 0.85500 1.00000
Cs2 Cs 0.57115 0.66074 0.35500 1.00000
Cs3 Cs 0.07115 0.83926 0.64500 1.00000
Cs4 Cs 0.42885 0.16074 0.14500 1.00000
Cs5 Cs 0.85500 0.92885 0.33926 1.00000
Cs6 Cs 0.35500 0.57115 0.66074 1.00000
Cs7 Cs 0.64500 0.07115 0.83926 1.00000
Cs8 Cs 0.14500 0.42885 0.16074 1.00000
Cs9 Cs 0.33926 0.85500 0.92885 1.00000
Cs10 Cs 0.66074 0.35500 0.57115 1.00000
Cs11 Cs 0.83926 0.64500 0.07115 1.00000
Cs12 Cs 0.16074 0.14500 0.42885 1.00000
Cs13 Cs 0.58926 0.67885 0.89500 1.00000
Cs14 Cs 0.91074 0.32115 0.39500 1.00000
Cs15 Cs 0.08926 0.82115 0.10500 1.00000
Cs16 Cs 0.41074 0.17885 0.60500 1.00000
Cs17 Cs 0.17885 0.60500 0.41074 1.00000
Cs18 Cs 0.82115 0.10500 0.08926 1.00000
Cs19 Cs 0.32115 0.39500 0.91074 1.00000
Cs20 Cs 0.67885 0.89500 0.58926 1.00000
Cs21 Cs 0.10500 0.08926 0.82115 1.00000
Cs22 Cs 0.60500 0.41074 0.17885 1.00000
Cs23 Cs 0.89500 0.58926 0.67885 1.00000
Cs24 Cs 0.39500 0.91074 0.32115 1.00000
Ag1 Ag 0.12500 0.12500 0.12500 1.00000
Ag2 Ag 0.37500 0.87500 0.62500 1.00000
Ag3 Ag 0.87500 0.62500 0.37500 1.00000
Ag4 Ag 0.62500 0.37500 0.87500 1.00000
P1 P 0.38316 0.38316 0.38316 1.00000
P2 P 0.11684 0.61684 0.88316 1.00000
P3 P 0.61684 0.88316 0.11684 1.00000
P4 P 0.88316 0.11684 0.61684 1.00000
P5 P 0.63316 0.13316 0.36684 1.00000
P6 P 0.86684 0.86684 0.86684 1.00000
P7 P 0.13316 0.36684 0.63316 1.00000
P8 P 0.36684 0.63316 0.13316 1.00000
Pd1 Pd 0.62500 0.00773 0.24227 1.00000
Pd2 Pd 0.87500 0.99227 0.74227 1.00000
Pd3 Pd 0.37500 0.50773 0.25773 1.00000
Pd4 Pd 0.12500 0.49227 0.75773 1.00000
Pd5 Pd 0.24227 0.62500 0.00773 1.00000
Pd6 Pd 0.74227 0.87500 0.99227 1.00000
Pd7 Pd 0.25773 0.37500 0.50773 1.00000
Pd8 Pd 0.75773 0.12500 0.49227 1.00000
Pd9 Pd 0.00773 0.24227 0.62500 1.00000
Pd10 Pd 0.99227 0.74227 0.87500 1.00000
Pd11 Pd 0.50773 0.25773 0.37500 1.00000
Pd12 Pd 0.49227 0.75773 0.12500 1.00000
