UAl(FeH4)2
Alexandria ALEXAlex-ID: agm007451379 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_38_spg12
AlFe UFeH6 AlFeH3
2024-10-22 02:05:52.630091
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007451379).
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 agm007451379
data_agm007451379
_cell_length_a 4.15539
_cell_length_b 4.20270
_cell_length_c 6.01609
_cell_angle_alpha 69.38705
_cell_angle_beta 69.87282
_cell_angle_gamma 61.49946
_cell_volume 84.41628
_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
U1 U 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.29164 0.29066 0.13276 1.00000
Fe2 Fe 0.70836 0.70934 0.86724 1.00000
H1 H 0.94764 0.44409 0.68015 1.00000
H2 H 0.57489 0.48052 0.12709 1.00000
H3 H 0.05236 0.55591 0.31985 1.00000
H4 H 0.42511 0.51948 0.87291 1.00000
H5 H 0.55001 0.04657 0.32671 1.00000
H6 H 0.44999 0.95343 0.67329 1.00000
H7 H 0.05729 0.05455 0.30430 1.00000
H8 H 0.94271 0.94545 0.69570 1.00000
获取直接链接