Ti6Si2Pb
Alexandria ALEXAlex-ID: agm005694818 · 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
AB2C6_1783_spg71
Ti5Si3 Ti6SiPb2 Ti
2023-07-09 13:43:57.420113
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694818).
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 agm005694818
data_agm005694818
_cell_length_a 7.42681
_cell_length_b 7.42681
_cell_length_c 7.42681
_cell_angle_alpha 100.72740
_cell_angle_beta 112.79989
_cell_angle_gamma 115.23613
_cell_volume 309.79189
_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 0.50045 0.29645 0.20400 1.00000
Ti2 Ti 0.49955 0.70355 0.79600 1.00000
Ti3 Ti 0.90755 0.70355 0.20400 1.00000
Ti4 Ti 0.09245 0.29645 0.79600 1.00000
Ti5 Ti 0.21961 0.74954 0.96915 1.00000
Ti6 Ti 0.78039 0.25046 0.03085 1.00000
Ti7 Ti 0.78039 0.74954 0.52993 1.00000
Ti8 Ti 0.21961 0.25046 0.47007 1.00000
Ti9 Ti 0.29525 0.97354 0.67828 1.00000
Ti10 Ti 0.70475 0.02646 0.32172 1.00000
Ti11 Ti 0.70475 0.38303 0.67828 1.00000
Ti12 Ti 0.29525 0.61697 0.32172 1.00000
Si1 Si 0.50000 0.37618 0.87618 1.00000
Si2 Si 0.50000 0.62382 0.12382 1.00000
Si3 Si 0.35328 1.00000 0.35328 1.00000
Si4 Si 0.64672 0.00000 0.64672 1.00000
Pb1 Pb 0.00000 0.50000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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