Zr5Bi3
Alexandria ALEXAlex-ID: agm005535404 · 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
A3B5_59_spg62
Zr5Bi3
2023-05-28 02:48:05.335100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005535404).
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 agm005535404
data_agm005535404
_cell_length_a 7.79397
_cell_length_b 9.09762
_cell_length_c 10.98265
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 778.74227
_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 0.31515 0.25000 0.28739 1.00000
Zr2 Zr 0.81515 0.75000 0.21261 1.00000
Zr3 Zr 0.68485 0.75000 0.71261 1.00000
Zr4 Zr 0.18485 0.25000 0.78739 1.00000
Zr5 Zr 0.81748 0.25000 0.23193 1.00000
Zr6 Zr 0.31748 0.75000 0.26807 1.00000
Zr7 Zr 0.18252 0.75000 0.76807 1.00000
Zr8 Zr 0.68252 0.25000 0.73193 1.00000
Zr9 Zr 0.52378 0.25000 0.00241 1.00000
Zr10 Zr 0.02378 0.75000 0.49759 1.00000
Zr11 Zr 0.47622 0.75000 0.99759 1.00000
Zr12 Zr 0.97622 0.25000 0.50241 1.00000
Zr13 Zr 0.20173 0.06154 0.04941 1.00000
Zr14 Zr 0.70173 0.93846 0.45059 1.00000
Zr15 Zr 0.79827 0.56154 0.95059 1.00000
Zr16 Zr 0.29827 0.43846 0.54941 1.00000
Zr17 Zr 0.79827 0.93846 0.95059 1.00000
Zr18 Zr 0.29827 0.06154 0.54941 1.00000
Zr19 Zr 0.20173 0.43846 0.04941 1.00000
Zr20 Zr 0.70173 0.56154 0.45059 1.00000
Bi1 Bi 0.59208 0.25000 0.46948 1.00000
Bi2 Bi 0.09208 0.75000 0.03052 1.00000
Bi3 Bi 0.40792 0.75000 0.53052 1.00000
Bi4 Bi 0.90792 0.25000 0.96948 1.00000
Bi5 Bi 0.06080 0.49536 0.31885 1.00000
Bi6 Bi 0.56080 0.50464 0.18115 1.00000
Bi7 Bi 0.93920 0.99536 0.68115 1.00000
Bi8 Bi 0.43920 0.00464 0.81885 1.00000
Bi9 Bi 0.93920 0.50464 0.68115 1.00000
Bi10 Bi 0.43920 0.49536 0.81885 1.00000
Bi11 Bi 0.06080 0.00464 0.31885 1.00000
Bi12 Bi 0.56080 0.99536 0.18115 1.00000
