Th6SiSb3As2
Alexandria ALEXAlex-ID: agm004599092 · 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
AB2C3D6_28_spg12
Th5SiSb4 Th5SbAs4 Th4SiAs3
2022-06-29 18:01:09.045293
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599092).
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 agm004599092
data_agm004599092
_cell_length_a 4.35034
_cell_length_b 8.83100
_cell_length_c 9.84414
_cell_angle_alpha 104.07956
_cell_angle_beta 102.76548
_cell_angle_gamma 90.00000
_cell_volume 357.18453
_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 0.34112 0.90600 0.68225 1.00000
Th2 Th 0.67126 0.56936 0.34251 1.00000
Th3 Th 0.65888 0.09400 0.31775 1.00000
Th4 Th 0.00421 0.23177 0.00843 1.00000
Th5 Th 0.99579 0.76823 0.99157 1.00000
Th6 Th 0.32874 0.43064 0.65749 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Sb1 Sb 0.50000 0.50000 0.00000 1.00000
Sb2 Sb 0.83194 0.16703 0.66389 1.00000
Sb3 Sb 0.16806 0.83297 0.33611 1.00000
As1 As 0.83312 0.66661 0.66624 1.00000
As2 As 0.16688 0.33339 0.33376 1.00000
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