Th3SiSb2
Alexandria ALEXAlex-ID: agm005642713 · 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
AB2C3_417_spg8
Th2SiSb Th5SiSb4
2023-08-25 00:07:52.185802
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642713).
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 agm005642713
data_agm005642713
_cell_length_a 7.62867
_cell_length_b 7.62867
_cell_length_c 7.73919
_cell_angle_alpha 99.47642
_cell_angle_beta 99.47644
_cell_angle_gamma 119.91414
_cell_volume 368.67683
_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 0.60804 0.94137 0.77321 1.00000
Th2 Th 0.05862 0.39196 0.22679 1.00000
Th3 Th 0.90585 0.58881 0.76842 1.00000
Th4 Th 0.25548 0.23917 0.76842 1.00000
Th5 Th 0.41119 0.09415 0.23158 1.00000
Th6 Th 0.76083 0.74452 0.23158 1.00000
Si1 Si 0.00145 0.99855 1.00000 1.00000
Si2 Si 0.66522 0.33478 1.00000 1.00000
Sb1 Sb 0.83334 0.16666 0.50000 1.00000
Sb2 Sb 0.33334 0.66666 0.00000 1.00000
Sb3 Sb 0.17332 0.82668 0.50000 1.00000
Sb4 Sb 0.49336 0.50665 0.50000 1.00000
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