K3Cd6Sb5
Alexandria ALEXAlex-ID: agm005705091 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C6_15_spg59
CdSb KCdSb Cd
2023-06-30 10:43:26.614682
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705091).
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 agm005705091
data_agm005705091
_cell_length_a 4.77590
_cell_length_b 12.25463
_cell_length_c 14.89323
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 871.65436
_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
K1 K 0.00000 0.24653 0.65752 1.00000
K2 K 0.50000 0.75347 0.15752 1.00000
K3 K 0.50000 0.75347 0.84248 1.00000
K4 K 0.00000 0.24839 0.00000 1.00000
K5 K 0.50000 0.75161 0.50000 1.00000
K6 K 0.00000 0.24653 0.34248 1.00000
Cd1 Cd 0.00000 0.00462 0.83523 1.00000
Cd2 Cd 0.50000 0.99538 0.66477 1.00000
Cd3 Cd 0.50000 0.38297 0.80723 1.00000
Cd4 Cd 0.50000 0.51930 0.00000 1.00000
Cd5 Cd 0.00000 0.48070 0.50000 1.00000
Cd6 Cd 0.00000 0.61703 0.69277 1.00000
Cd7 Cd 0.00000 0.61703 0.30723 1.00000
Cd8 Cd 0.50000 0.01057 0.00000 1.00000
Cd9 Cd 0.00000 0.00462 0.16477 1.00000
Cd10 Cd 0.50000 0.38297 0.19277 1.00000
Cd11 Cd 0.00000 0.98943 0.50000 1.00000
Cd12 Cd 0.50000 0.99538 0.33523 1.00000
Sb1 Sb 0.00000 0.50949 0.86915 1.00000
Sb2 Sb 0.00000 0.85413 0.67179 1.00000
Sb3 Sb 0.00000 0.86922 0.00000 1.00000
Sb4 Sb 0.50000 0.49051 0.63085 1.00000
Sb5 Sb 0.50000 0.13078 0.50000 1.00000
Sb6 Sb 0.00000 0.50949 0.13085 1.00000
Sb7 Sb 0.50000 0.49051 0.36915 1.00000
Sb8 Sb 0.00000 0.85413 0.32821 1.00000
Sb9 Sb 0.50000 0.14587 0.82821 1.00000
Sb10 Sb 0.50000 0.14587 0.17179 1.00000
