Ti6SnGe
Alexandria ALEXAlex-ID: agm003772699 · 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
ABC6_198_spg166
Ti3Sn Ti5Ge3 Ti
2022-04-20 07:21:12.850057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003772699).
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
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# CIF generated by HEAS from Alexandria entry agm003772699
data_agm003772699
_cell_length_a 5.71820
_cell_length_b 5.71820
_cell_length_c 5.69509
_cell_angle_alpha 108.95239
_cell_angle_beta 108.95239
_cell_angle_gamma 108.83754
_cell_volume 146.23178
_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
Ti1 Ti 0.24642 0.24642 0.72761 1.00000
Ti2 Ti 0.72728 0.24632 0.24609 1.00000
Ti3 Ti 0.75358 0.75358 0.27239 1.00000
Ti4 Ti 0.75368 0.27272 0.75391 1.00000
Ti5 Ti 0.27272 0.75368 0.75391 1.00000
Ti6 Ti 0.24632 0.72728 0.24609 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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