ZrRe5Os
Alexandria ALEXAlex-ID: agm005778462 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_91_spg62
Zr5Re24 ZrRe2 ReOs
2023-07-15 12:11:59.661968
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778462).
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 agm005778462
data_agm005778462
_cell_length_a 5.14987
_cell_length_b 8.47617
_cell_length_c 10.71609
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 467.76972
_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 0.25000 0.23071 0.94466 1.00000
Zr2 Zr 0.75000 0.26929 0.44466 1.00000
Zr3 Zr 0.25000 0.73071 0.55534 1.00000
Zr4 Zr 0.75000 0.76929 0.05534 1.00000
Re1 Re 0.25000 0.58213 0.02414 1.00000
Re2 Re 0.75000 0.91787 0.52414 1.00000
Re3 Re 0.25000 0.08213 0.47586 1.00000
Re4 Re 0.75000 0.41787 0.97586 1.00000
Re5 Re 0.75000 0.31751 0.74326 1.00000
Re6 Re 0.25000 0.18249 0.24326 1.00000
Re7 Re 0.75000 0.81751 0.75674 1.00000
Re8 Re 0.25000 0.68249 0.25674 1.00000
Re9 Re 0.25000 0.92511 0.07476 1.00000
Re10 Re 0.75000 0.57489 0.57476 1.00000
Re11 Re 0.25000 0.42511 0.42524 1.00000
Re12 Re 0.75000 0.07489 0.92524 1.00000
Re13 Re 0.98997 0.42725 0.19481 1.00000
Re14 Re 0.01003 0.07275 0.69481 1.00000
Re15 Re 0.51003 0.92725 0.30519 1.00000
Re16 Re 0.48997 0.57275 0.80519 1.00000
Re17 Re 0.01003 0.57275 0.80519 1.00000
Re18 Re 0.98997 0.92725 0.30519 1.00000
Re19 Re 0.48997 0.07275 0.69481 1.00000
Re20 Re 0.51003 0.42725 0.19481 1.00000
Os1 Os 0.25000 0.86149 0.84557 1.00000
Os2 Os 0.75000 0.63851 0.34557 1.00000
Os3 Os 0.25000 0.36149 0.65443 1.00000
Os4 Os 0.75000 0.13851 0.15443 1.00000
