Pa3Si2Rh
Alexandria ALEXAlex-ID: agm017309832 · 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
AB2C3_1912_spg62
Pa3Si2 PaSiRh Pa7Si
2025-04-14 10:20:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017309832).
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 agm017309832
data_agm017309832
_cell_length_a 4.02714
_cell_length_b 10.23453
_cell_length_c 11.96243
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 493.04210
_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
Pa1 Pa 0.25000 0.90673 0.03718 1.00000
Pa2 Pa 0.75000 0.09327 0.96282 1.00000
Pa3 Pa 0.75000 0.40673 0.46282 1.00000
Pa4 Pa 0.25000 0.59327 0.53718 1.00000
Pa5 Pa 0.25000 0.23034 0.21896 1.00000
Pa6 Pa 0.75000 0.76966 0.78104 1.00000
Pa7 Pa 0.75000 0.73034 0.28104 1.00000
Pa8 Pa 0.25000 0.26966 0.71896 1.00000
Pa9 Pa 0.25000 0.92439 0.36959 1.00000
Pa10 Pa 0.75000 0.07561 0.63041 1.00000
Pa11 Pa 0.75000 0.42439 0.13041 1.00000
Pa12 Pa 0.25000 0.57561 0.86959 1.00000
Si1 Si 0.25000 0.19913 0.48243 1.00000
Si2 Si 0.75000 0.80087 0.51757 1.00000
Si3 Si 0.75000 0.69913 0.01757 1.00000
Si4 Si 0.25000 0.30087 0.98243 1.00000
Si5 Si 0.25000 0.50633 0.30286 1.00000
Si6 Si 0.75000 0.49367 0.69714 1.00000
Si7 Si 0.75000 0.00633 0.19714 1.00000
Si8 Si 0.25000 0.99367 0.80286 1.00000
Rh1 Rh 0.25000 0.63908 0.12735 1.00000
Rh2 Rh 0.75000 0.36092 0.87265 1.00000
Rh3 Rh 0.75000 0.13908 0.37265 1.00000
Rh4 Rh 0.25000 0.86092 0.62735 1.00000
