Zr6Al2FeH10
Alexandria ALEXAlex-ID: agm005246476 · 空间群: P-62c (#190)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D10_0_spg190
ZrAl2 Zr(AlFe)6 Zr2AlFe3 ZrH2
2023-05-19 14:41:39.866165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246476).
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 agm005246476
data_agm005246476
_cell_length_a 8.11452
_cell_length_b 8.11452
_cell_length_c 7.13229
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 406.71004
_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 0.73953 0.00000 0.00000 1.00000
Zr2 Zr 0.00000 0.73953 0.00000 1.00000
Zr3 Zr 0.73953 0.00000 0.50000 1.00000
Zr4 Zr 0.26047 0.26047 0.00000 1.00000
Zr5 Zr 0.00000 0.73953 0.50000 1.00000
Zr6 Zr 0.26047 0.26047 0.50000 1.00000
Zr7 Zr 0.42615 0.04864 0.25000 1.00000
Zr8 Zr 0.95136 0.37751 0.25000 1.00000
Zr9 Zr 0.04864 0.42615 0.75000 1.00000
Zr10 Zr 0.62249 0.57385 0.25000 1.00000
Zr11 Zr 0.37751 0.95136 0.75000 1.00000
Zr12 Zr 0.57385 0.62249 0.75000 1.00000
Al1 Al 0.33333 0.66667 0.05281 1.00000
Al2 Al 0.33333 0.66667 0.44719 1.00000
Al3 Al 0.66667 0.33333 0.94719 1.00000
Al4 Al 0.66667 0.33333 0.55281 1.00000
Fe1 Fe 0.00000 0.00000 0.25000 1.00000
Fe2 Fe 0.00000 0.00000 0.75000 1.00000
H1 H 0.28215 0.00000 0.00000 1.00000
H2 H 0.00000 0.28215 0.00000 1.00000
H3 H 0.28215 0.00000 0.50000 1.00000
H4 H 0.71785 0.71785 0.00000 1.00000
H5 H 0.00000 0.28215 0.50000 1.00000
H6 H 0.71785 0.71785 0.50000 1.00000
H7 H 0.40912 0.29160 0.25000 1.00000
H8 H 0.70840 0.11752 0.25000 1.00000
H9 H 0.29160 0.40912 0.75000 1.00000
H10 H 0.88248 0.59088 0.25000 1.00000
H11 H 0.11752 0.70840 0.75000 1.00000
H12 H 0.59088 0.88248 0.75000 1.00000
H13 H 0.11794 0.23849 0.25000 1.00000
H14 H 0.76151 0.87945 0.25000 1.00000
H15 H 0.23849 0.11794 0.75000 1.00000
H16 H 0.12055 0.88206 0.25000 1.00000
H17 H 0.87945 0.76151 0.75000 1.00000
H18 H 0.88206 0.12055 0.75000 1.00000
H19 H 0.00000 0.00000 0.00000 1.00000
H20 H 0.00000 0.00000 0.50000 1.00000
