ThSiRh
Alexandria ALEXAlex-ID: agm003599528 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_33_spg12
Th3(SiRh)4 Th2Si3Rh ThRh
2022-03-02 14:44:55.406313
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003599528).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003599528
data_agm003599528
_cell_length_a 4.36560
_cell_length_b 5.66721
_cell_length_c 5.66721
_cell_angle_alpha 81.90792
_cell_angle_beta 67.34610
_cell_angle_gamma 67.34610
_cell_volume 119.40589
_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 0.60304 0.39696 1.00000
Th2 Th 0.50000 0.19500 0.80500 1.00000
Si1 Si 0.31169 0.00046 0.37617 1.00000
Si2 Si 0.68831 0.62383 0.99954 1.00000
Rh1 Rh 0.21356 0.76502 0.80787 1.00000
Rh2 Rh 0.78644 0.19213 0.23498 1.00000
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