RhAu2
Alexandria ALEXAlex-ID: agm006210941 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_55_spg194
Au Rh
2023-11-19 07:53:38.894581
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006210941).
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 agm006210941
data_agm006210941
_cell_length_a 5.44107
_cell_length_b 5.44107
_cell_length_c 17.34959
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 444.82420
_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
Rh1 Rh 0.00000 0.00000 0.07727 1.00000
Rh2 Rh 0.00000 0.00000 0.92273 1.00000
Rh3 Rh 0.00000 0.00000 0.57727 1.00000
Rh4 Rh 0.00000 0.00000 0.42273 1.00000
Rh5 Rh 0.66667 0.33333 0.82582 1.00000
Rh6 Rh 0.33333 0.66667 0.17418 1.00000
Rh7 Rh 0.33333 0.66667 0.32582 1.00000
Rh8 Rh 0.66667 0.33333 0.67418 1.00000
Au1 Au 0.66667 0.33333 0.12573 1.00000
Au2 Au 0.33333 0.66667 0.87427 1.00000
Au3 Au 0.33333 0.66667 0.62573 1.00000
Au4 Au 0.66667 0.33333 0.37427 1.00000
Au5 Au 0.00000 0.50000 0.00000 1.00000
Au6 Au 0.50000 0.50000 0.00000 1.00000
Au7 Au 0.50000 0.00000 0.00000 1.00000
Au8 Au 0.00000 0.50000 0.50000 1.00000
Au9 Au 0.50000 0.50000 0.50000 1.00000
Au10 Au 0.50000 0.00000 0.50000 1.00000
Au11 Au 0.32298 0.16149 0.25000 1.00000
Au12 Au 0.83851 0.16149 0.25000 1.00000
Au13 Au 0.83851 0.67702 0.25000 1.00000
Au14 Au 0.67702 0.83851 0.75000 1.00000
Au15 Au 0.16149 0.83851 0.75000 1.00000
Au16 Au 0.16149 0.32298 0.75000 1.00000
