Zr4Fe9Ge5
Alexandria ALEXAlex-ID: agm008564107 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5C9_1_spg194
Fe5Ge ZrFeGe
2024-06-24 11:56:06.166790
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008564107).
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 agm008564107
data_agm008564107
_cell_length_a 5.04570
_cell_length_b 5.04570
_cell_length_c 23.50717
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 518.29060
_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 0.33333 0.66667 0.52779 1.00000
Zr2 Zr 0.66667 0.33333 0.47221 1.00000
Zr3 Zr 0.66667 0.33333 0.02779 1.00000
Zr4 Zr 0.33333 0.66667 0.97221 1.00000
Zr5 Zr 0.33333 0.66667 0.67450 1.00000
Zr6 Zr 0.66667 0.33333 0.32550 1.00000
Zr7 Zr 0.66667 0.33333 0.17450 1.00000
Zr8 Zr 0.33333 0.66667 0.82550 1.00000
Fe1 Fe 0.17106 0.34212 0.08379 1.00000
Fe2 Fe 0.82894 0.65788 0.91621 1.00000
Fe3 Fe 0.65788 0.82894 0.08379 1.00000
Fe4 Fe 0.82894 0.65788 0.58379 1.00000
Fe5 Fe 0.34212 0.17106 0.91621 1.00000
Fe6 Fe 0.17106 0.34212 0.41621 1.00000
Fe7 Fe 0.17106 0.82894 0.08379 1.00000
Fe8 Fe 0.34212 0.17106 0.58379 1.00000
Fe9 Fe 0.82894 0.17106 0.91621 1.00000
Fe10 Fe 0.65788 0.82894 0.41621 1.00000
Fe11 Fe 0.82894 0.17106 0.58379 1.00000
Fe12 Fe 0.17106 0.82894 0.41621 1.00000
Fe13 Fe 0.16577 0.33154 0.25000 1.00000
Fe14 Fe 0.83423 0.66846 0.75000 1.00000
Fe15 Fe 0.66846 0.83423 0.25000 1.00000
Fe16 Fe 0.33154 0.16577 0.75000 1.00000
Fe17 Fe 0.16577 0.83423 0.25000 1.00000
Fe18 Fe 0.83423 0.16577 0.75000 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Ge2 Ge 0.00000 0.00000 0.50000 1.00000
Ge3 Ge 0.33333 0.66667 0.16745 1.00000
Ge4 Ge 0.66667 0.33333 0.83255 1.00000
Ge5 Ge 0.66667 0.33333 0.66745 1.00000
Ge6 Ge 0.33333 0.66667 0.33255 1.00000
Ge7 Ge 0.00000 0.00000 0.16590 1.00000
Ge8 Ge 0.00000 0.00000 0.83410 1.00000
Ge9 Ge 0.00000 0.00000 0.66590 1.00000
Ge10 Ge 0.00000 0.00000 0.33410 1.00000
