Ti7Sn4Mo
Alexandria ALEXAlex-ID: agm003664599 · 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
AB4C7_88_spg12
Ti2SnMo Ti6Sn5 Ti2Sn
2022-04-20 15:37:11.751936
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003664599).
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 agm003664599
data_agm003664599
_cell_length_a 4.98800
_cell_length_b 8.43021
_cell_length_c 6.59075
_cell_angle_alpha 85.18684
_cell_angle_beta 67.76481
_cell_angle_gamma 72.79203
_cell_volume 244.92572
_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 0.77906 0.87705 0.56484 1.00000
Ti2 Ti 0.22094 0.12295 0.43516 1.00000
Ti3 Ti 0.06747 0.71751 0.14754 1.00000
Ti4 Ti 0.93253 0.28249 0.85246 1.00000
Ti5 Ti 0.35229 0.56840 0.72703 1.00000
Ti6 Ti 0.50000 0.00000 0.00000 1.00000
Ti7 Ti 0.64771 0.43160 0.27297 1.00000
Sn1 Sn 0.58198 0.21845 0.61759 1.00000
Sn2 Sn 0.41802 0.78155 0.38241 1.00000
Sn3 Sn 0.72978 0.64766 0.89278 1.00000
Sn4 Sn 0.27022 0.35234 0.10722 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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