Ti4Zn5
Alexandria ALEXAlex-ID: agm002190829 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5_4_spg139
TiZn2 TiZn
2018-06-10 09:27:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190829).
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 agm002190829
data_agm002190829
_cell_length_a 3.83583
_cell_length_b 6.36221
_cell_length_c 6.36221
_cell_angle_alpha 84.80990
_cell_angle_beta 72.45610
_cell_angle_gamma 72.45609
_cell_volume 141.15766
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.33300 0.33392 1.00000 1.00000
Zn3 Zn 0.66700 0.00000 0.66608 1.00000
Zn4 Zn 0.33300 1.00000 0.33392 1.00000
Zn5 Zn 0.66700 0.66608 0.00000 1.00000
Ti1 Ti 0.33075 0.66922 0.66922 1.00000
Ti2 Ti 1.00000 0.66928 0.33072 1.00000
Ti3 Ti 0.00000 0.33072 0.66928 1.00000
Ti4 Ti 0.66925 0.33078 0.33078 1.00000
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