Th4Fe13Sn5
Alexandria ALEXAlex-ID: agm005241406 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5C13_5_spg127
Th5Sn4 Fe ThSn2
2024-10-04 10:06:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241406).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005241406
data_agm005241406
_cell_length_a 8.21786
_cell_length_b 8.21786
_cell_length_c 12.05299
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 813.97703
_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 0.65622 0.15622 0.50000 1.00000
Th2 Th 0.34378 0.84378 0.50000 1.00000
Th3 Th 0.84378 0.65622 0.50000 1.00000
Th4 Th 0.15622 0.34378 0.50000 1.00000
Th5 Th 0.50000 0.50000 0.78489 1.00000
Th6 Th 0.00000 0.00000 0.78489 1.00000
Th7 Th 0.50000 0.50000 0.21511 1.00000
Th8 Th 0.00000 0.00000 0.21511 1.00000
Fe1 Fe 0.17700 0.67700 0.89389 1.00000
Fe2 Fe 0.82300 0.32300 0.89389 1.00000
Fe3 Fe 0.32300 0.17700 0.89389 1.00000
Fe4 Fe 0.67700 0.82300 0.89389 1.00000
Fe5 Fe 0.82300 0.32300 0.10611 1.00000
Fe6 Fe 0.17700 0.67700 0.10611 1.00000
Fe7 Fe 0.67700 0.82300 0.10611 1.00000
Fe8 Fe 0.32300 0.17700 0.10611 1.00000
Fe9 Fe 0.62312 0.12312 0.82086 1.00000
Fe10 Fe 0.37688 0.87688 0.82086 1.00000
Fe11 Fe 0.87688 0.62312 0.82086 1.00000
Fe12 Fe 0.12312 0.37688 0.82086 1.00000
Fe13 Fe 0.37688 0.87688 0.17914 1.00000
Fe14 Fe 0.62312 0.12312 0.17914 1.00000
Fe15 Fe 0.12312 0.37688 0.17914 1.00000
Fe16 Fe 0.87688 0.62312 0.17914 1.00000
Fe17 Fe 0.70682 0.56692 0.00000 1.00000
Fe18 Fe 0.29318 0.43308 0.00000 1.00000
Fe19 Fe 0.79318 0.06692 0.00000 1.00000
Fe20 Fe 0.20682 0.93308 0.00000 1.00000
Fe21 Fe 0.56692 0.29318 0.00000 1.00000
Fe22 Fe 0.43308 0.70682 0.00000 1.00000
Fe23 Fe 0.06692 0.20682 0.00000 1.00000
Fe24 Fe 0.93308 0.79318 0.00000 1.00000
Fe25 Fe 0.00000 0.50000 0.00000 1.00000
Fe26 Fe 0.50000 0.00000 0.00000 1.00000
Sn1 Sn 0.14611 0.64611 0.68216 1.00000
Sn2 Sn 0.85389 0.35389 0.68216 1.00000
Sn3 Sn 0.35389 0.14611 0.68216 1.00000
Sn4 Sn 0.64611 0.85389 0.68216 1.00000
Sn5 Sn 0.85389 0.35389 0.31784 1.00000
Sn6 Sn 0.14611 0.64611 0.31784 1.00000
Sn7 Sn 0.64611 0.85389 0.31784 1.00000
Sn8 Sn 0.35389 0.14611 0.31784 1.00000
Sn9 Sn 0.50000 0.50000 0.50000 1.00000
Sn10 Sn 0.00000 0.00000 0.50000 1.00000
