Th5As12Rh19
Alexandria ALEXAlex-ID: agm008609836 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B12C19_2_spg12
Th5As12Rh19
2024-12-06 14:34:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008609836).
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 agm008609836
data_agm008609836
_cell_length_a 15.86850
_cell_length_b 15.86850
_cell_length_c 9.98355
_cell_angle_alpha 75.54181
_cell_angle_beta 104.45819
_cell_angle_gamma 165.31090
_cell_volume 616.94215
_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
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.07817 0.92183 0.67624 1.00000
Th3 Th 0.92183 0.07817 0.32376 1.00000
Th4 Th 0.32600 0.67400 0.73405 1.00000
Th5 Th 0.67400 0.32600 0.26595 1.00000
As1 As 0.76550 0.23450 0.84182 1.00000
As2 As 0.23450 0.76550 0.15818 1.00000
As3 As 0.65256 0.34744 0.83284 1.00000
As4 As 0.34744 0.65256 0.16716 1.00000
As5 As 0.90024 0.09976 0.88850 1.00000
As6 As 0.09976 0.90024 0.11150 1.00000
As7 As 0.19454 0.80546 0.51889 1.00000
As8 As 0.80546 0.19454 0.48111 1.00000
As9 As 0.51745 0.48255 0.77140 1.00000
As10 As 0.48255 0.51745 0.22860 1.00000
As11 As 0.42651 0.57349 0.55952 1.00000
As12 As 0.57349 0.42651 0.44048 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.72004 0.27996 0.01204 1.00000
Rh3 Rh 0.27996 0.72004 0.98796 1.00000
Rh4 Rh 0.64712 0.35288 0.58596 1.00000
Rh5 Rh 0.35288 0.64712 0.41404 1.00000
Rh6 Rh 0.74194 0.25806 0.59181 1.00000
Rh7 Rh 0.25806 0.74194 0.40819 1.00000
Rh8 Rh 0.84243 0.15757 0.00590 1.00000
Rh9 Rh 0.15757 0.84243 0.99410 1.00000
Rh10 Rh 0.97516 0.02484 0.66462 1.00000
Rh11 Rh 0.02484 0.97516 0.33538 1.00000
Rh12 Rh 0.58868 0.41132 0.93644 1.00000
Rh13 Rh 0.41132 0.58868 0.06356 1.00000
Rh14 Rh 0.43737 0.56263 0.81048 1.00000
Rh15 Rh 0.56263 0.43737 0.18952 1.00000
Rh16 Rh 0.88100 0.11900 0.62518 1.00000
Rh17 Rh 0.11900 0.88100 0.37482 1.00000
Rh18 Rh 0.19740 0.80260 0.76568 1.00000
Rh19 Rh 0.80260 0.19740 0.23432 1.00000
