Th2Co12Si3Ru
Alexandria ALEXAlex-ID: agm004496005 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_96_spg166
Th2Co17 Th(SiRu)2 Th4Co13Si9 Co
2022-06-21 00:13:14.315298
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004496005).
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 agm004496005
data_agm004496005
_cell_length_a 9.16549
_cell_length_b 9.16549
_cell_length_c 9.16549
_cell_angle_alpha 38.02110
_cell_angle_beta 38.02110
_cell_angle_gamma 38.02110
_cell_volume 262.22949
_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 0.64985 0.64985 0.64985 1.00000
Th2 Th 0.35015 0.35015 0.35015 1.00000
Co1 Co 0.41169 0.41169 0.81454 1.00000
Co2 Co 0.93069 0.93069 0.36216 1.00000
Co3 Co 0.36216 0.93069 0.93069 1.00000
Co4 Co 0.81454 0.41169 0.41169 1.00000
Co5 Co 0.93069 0.36216 0.93069 1.00000
Co6 Co 0.41169 0.81454 0.41169 1.00000
Co7 Co 0.58831 0.58831 0.18546 1.00000
Co8 Co 0.06931 0.06931 0.63784 1.00000
Co9 Co 0.63784 0.06931 0.06931 1.00000
Co10 Co 0.18546 0.58831 0.58831 1.00000
Co11 Co 0.06931 0.63784 0.06931 1.00000
Co12 Co 0.58831 0.18546 0.58831 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Si2 Si 0.00000 0.50000 0.00000 1.00000
Si3 Si 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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