Zr5CuSb9
Alexandria ALEXAlex-ID: agm023237261 · 空间群: P4/n (#85)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C9_16_spg85
ZrSb2 Cu ZrSb
2024-12-17 13:30:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023237261).
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 agm023237261
data_agm023237261
_cell_length_a 8.96745
_cell_length_b 8.96745
_cell_length_c 8.78026
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 706.06576
_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
Zr1 Zr 0.00000 0.50000 0.25575 1.00000
Zr2 Zr 0.50000 0.00000 0.74425 1.00000
Zr3 Zr 0.79595 0.10419 0.26507 1.00000
Zr4 Zr 0.20405 0.89581 0.26507 1.00000
Zr5 Zr 0.29595 0.60419 0.73493 1.00000
Zr6 Zr 0.70405 0.39581 0.73493 1.00000
Zr7 Zr 0.89581 0.79595 0.73493 1.00000
Zr8 Zr 0.10419 0.20405 0.73493 1.00000
Zr9 Zr 0.39581 0.29595 0.26507 1.00000
Zr10 Zr 0.60419 0.70405 0.26507 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.27864 0.08709 0.99959 1.00000
Sb2 Sb 0.72136 0.91291 0.99959 1.00000
Sb3 Sb 0.77864 0.58709 0.00041 1.00000
Sb4 Sb 0.22136 0.41291 0.00041 1.00000
Sb5 Sb 0.91291 0.27864 0.00041 1.00000
Sb6 Sb 0.08709 0.72136 0.00041 1.00000
Sb7 Sb 0.41291 0.77864 0.99959 1.00000
Sb8 Sb 0.58709 0.22136 0.99959 1.00000
Sb9 Sb 0.50000 0.00000 0.39097 1.00000
Sb10 Sb 0.00000 0.50000 0.60903 1.00000
Sb11 Sb 0.69814 0.40207 0.38141 1.00000
Sb12 Sb 0.30186 0.59793 0.38141 1.00000
Sb13 Sb 0.19814 0.90207 0.61859 1.00000
Sb14 Sb 0.80186 0.09793 0.61859 1.00000
Sb15 Sb 0.59793 0.69814 0.61859 1.00000
Sb16 Sb 0.40207 0.30186 0.61859 1.00000
Sb17 Sb 0.09793 0.19814 0.38141 1.00000
Sb18 Sb 0.90207 0.80186 0.38141 1.00000
