Zr3Be2Fe
Alexandria ALEXAlex-ID: agm005752098 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_315_spg62
Zr3Fe ZrBe5 Zr2BeFe3
2023-08-07 06:03:32.579189
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752098).
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 agm005752098
data_agm005752098
_cell_length_a 3.85638
_cell_length_b 9.71204
_cell_length_c 10.57740
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 396.15892
_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 0.25000 0.37295 0.04333 1.00000
Zr2 Zr 0.75000 0.62705 0.95667 1.00000
Zr3 Zr 0.75000 0.87295 0.45667 1.00000
Zr4 Zr 0.25000 0.12705 0.54333 1.00000
Zr5 Zr 0.25000 0.69890 0.22444 1.00000
Zr6 Zr 0.75000 0.30110 0.77556 1.00000
Zr7 Zr 0.75000 0.19890 0.27556 1.00000
Zr8 Zr 0.25000 0.80110 0.72444 1.00000
Zr9 Zr 0.25000 0.42976 0.37838 1.00000
Zr10 Zr 0.75000 0.57024 0.62162 1.00000
Zr11 Zr 0.75000 0.92976 0.12162 1.00000
Zr12 Zr 0.25000 0.07024 0.87838 1.00000
Be1 Be 0.25000 0.68479 0.48006 1.00000
Be2 Be 0.75000 0.31521 0.51994 1.00000
Be3 Be 0.75000 0.18479 0.01994 1.00000
Be4 Be 0.25000 0.81521 0.98006 1.00000
Be5 Be 0.25000 0.99163 0.30713 1.00000
Be6 Be 0.75000 0.00837 0.69287 1.00000
Be7 Be 0.75000 0.49163 0.19287 1.00000
Be8 Be 0.25000 0.50837 0.80713 1.00000
Fe1 Fe 0.25000 0.11941 0.12727 1.00000
Fe2 Fe 0.75000 0.88059 0.87273 1.00000
Fe3 Fe 0.75000 0.61941 0.37273 1.00000
Fe4 Fe 0.25000 0.38059 0.62727 1.00000
