ZrPa2PtRh5
Alexandria ALEXAlex-ID: agm005176012 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_275_spg140
PaRh2 ZrPt PaRh3
2023-01-19 23:25:33.029902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176012).
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 agm005176012
data_agm005176012
_cell_length_a 8.00435
_cell_length_b 8.00435
_cell_length_c 7.85423
_cell_angle_alpha 120.63433
_cell_angle_beta 120.63433
_cell_angle_gamma 90.00000
_cell_volume 348.89481
_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 0.25000 0.50000 1.00000
Zr2 Zr 0.75000 0.75000 0.50000 1.00000
Pa1 Pa 0.13146 0.36854 0.00000 1.00000
Pa2 Pa 0.63146 0.13146 0.00000 1.00000
Pa3 Pa 0.36854 0.86854 1.00000 1.00000
Pa4 Pa 0.86854 0.63146 0.00000 1.00000
Pt1 Pt 0.25000 0.75000 0.50000 1.00000
Pt2 Pt 0.75000 0.25000 0.50000 1.00000
Rh1 Rh 0.93383 0.43383 0.27432 1.00000
Rh2 Rh 0.65951 0.15951 0.72568 1.00000
Rh3 Rh 0.06617 0.56617 0.72568 1.00000
Rh4 Rh 0.15951 0.06617 0.72568 1.00000
Rh5 Rh 0.56617 0.65951 0.72568 1.00000
Rh6 Rh 0.84049 0.93383 0.27432 1.00000
Rh7 Rh 0.43383 0.34049 0.27432 1.00000
Rh8 Rh 0.34049 0.84049 0.27432 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.00000 0.00000 0.00000 1.00000
获取直接链接