Zr(TiBi)2
Alexandria ALEXAlex-ID: agm003387393 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_2135_spg74
Zr2(Ti2Bi3)3 ZrTi2Bi ZrBi
2022-02-19 18:43:12.312680
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003387393).
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 agm003387393
data_agm003387393
_cell_length_a 8.81427
_cell_length_b 8.81427
_cell_length_c 4.94912
_cell_angle_alpha 106.31048
_cell_angle_beta 106.31048
_cell_angle_gamma 121.11880
_cell_volume 270.14859
_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
Zr1 Zr 0.06022 0.93978 0.25000 1.00000
Zr2 Zr 0.93978 0.06022 0.75000 1.00000
Ti1 Ti 0.73386 0.62747 0.43075 1.00000
Ti2 Ti 0.37253 0.26614 0.06925 1.00000
Ti3 Ti 0.62747 0.73386 0.93075 1.00000
Ti4 Ti 0.26614 0.37253 0.56925 1.00000
Bi1 Bi 0.37365 0.62635 0.25000 1.00000
Bi2 Bi 0.83056 0.16944 0.25000 1.00000
Bi3 Bi 0.16944 0.83056 0.75000 1.00000
Bi4 Bi 0.62635 0.37365 0.75000 1.00000
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