Zr4TaGe4
Alexandria ALEXAlex-ID: agm003243748 · 空间群: P4_1 (#76)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_38_spg76
Zr4TaGe4
2021-12-27 21:07:26.786675
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243748).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003243748
data_agm003243748
_cell_length_a 7.18155
_cell_length_b 7.18155
_cell_length_c 13.16461
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.96046
_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 0.99777 0.83662 0.52782 1.00000
Zr2 Zr 0.00223 0.16338 0.02782 1.00000
Zr3 Zr 0.83662 0.00223 0.27782 1.00000
Zr4 Zr 0.16338 0.99777 0.77782 1.00000
Zr5 Zr 0.65662 0.50329 0.97223 1.00000
Zr6 Zr 0.34338 0.49671 0.47223 1.00000
Zr7 Zr 0.50329 0.34338 0.72223 1.00000
Zr8 Zr 0.49671 0.65662 0.22223 1.00000
Zr9 Zr 0.65604 0.00199 0.87842 1.00000
Zr10 Zr 0.34396 0.99801 0.37842 1.00000
Zr11 Zr 0.00199 0.34396 0.62842 1.00000
Zr12 Zr 0.99801 0.65604 0.12842 1.00000
Zr13 Zr 0.83296 0.67047 0.74950 1.00000
Zr14 Zr 0.16704 0.32953 0.24950 1.00000
Zr15 Zr 0.67047 0.16704 0.49950 1.00000
Zr16 Zr 0.32953 0.83296 0.99950 1.00000
Ta1 Ta 0.50757 0.84140 0.62178 1.00000
Ta2 Ta 0.49243 0.15860 0.12178 1.00000
Ta3 Ta 0.84140 0.49243 0.37178 1.00000
Ta4 Ta 0.15860 0.50757 0.87178 1.00000
Ge1 Ge 0.70083 0.53887 0.56434 1.00000
Ge2 Ge 0.29917 0.46113 0.06434 1.00000
Ge3 Ge 0.53887 0.29917 0.31434 1.00000
Ge4 Ge 0.46113 0.70083 0.81434 1.00000
Ge5 Ge 0.96328 0.80123 0.93345 1.00000
Ge6 Ge 0.03672 0.19877 0.43345 1.00000
Ge7 Ge 0.80123 0.03672 0.68345 1.00000
Ge8 Ge 0.19877 0.96328 0.18345 1.00000
Ge9 Ge 0.63992 0.79069 0.42219 1.00000
Ge10 Ge 0.36008 0.20931 0.92219 1.00000
Ge11 Ge 0.79069 0.36008 0.17219 1.00000
Ge12 Ge 0.20931 0.63992 0.67219 1.00000
Ge13 Ge 0.69715 0.86806 0.08029 1.00000
Ge14 Ge 0.30285 0.13194 0.58029 1.00000
Ge15 Ge 0.86806 0.30285 0.83029 1.00000
Ge16 Ge 0.13194 0.69715 0.33029 1.00000
