Th3Re3Sn8
Alexandria ALEXAlex-ID: agm008297073 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_24_spg71
ThSn3 Re ThSn2
2024-07-13 21:42:48.746167
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008297073).
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 agm008297073
data_agm008297073
_cell_length_a 8.78567
_cell_length_b 8.78567
_cell_length_c 8.78567
_cell_angle_alpha 148.20392
_cell_angle_beta 99.87190
_cell_angle_gamma 88.77523
_cell_volume 341.77610
_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 0.29158 0.29158 0.00000 1.00000
Th3 Th 0.70842 0.70842 0.00000 1.00000
Re1 Re 0.50000 0.00000 0.50000 1.00000
Re2 Re 0.37974 0.50000 0.87974 1.00000
Re3 Re 0.62026 0.50000 0.12026 1.00000
Sn1 Sn 0.82659 0.12945 0.69713 1.00000
Sn2 Sn 0.17341 0.87055 0.30287 1.00000
Sn3 Sn 0.43232 0.12945 0.30287 1.00000
Sn4 Sn 0.56768 0.87055 0.69713 1.00000
Sn5 Sn 0.01416 0.37073 0.64343 1.00000
Sn6 Sn 0.98584 0.62927 0.35657 1.00000
Sn7 Sn 0.72730 0.37073 0.35657 1.00000
Sn8 Sn 0.27270 0.62927 0.64343 1.00000
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