Hf9FeW4
Alexandria ALEXAlex-ID: agm005230733 · 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
AB4C9_2_spg194
HfFe Hf HfW2
2023-05-11 05:36:24.608497
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230733).
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 agm005230733
data_agm005230733
_cell_length_a 8.68815
_cell_length_b 8.68815
_cell_length_c 8.47270
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 553.86878
_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
Hf1 Hf 0.79824 0.59648 0.55960 1.00000
Hf2 Hf 0.79824 0.20176 0.55960 1.00000
Hf3 Hf 0.40352 0.20176 0.55960 1.00000
Hf4 Hf 0.20176 0.40352 0.44040 1.00000
Hf5 Hf 0.20176 0.79824 0.44040 1.00000
Hf6 Hf 0.59648 0.79824 0.44040 1.00000
Hf7 Hf 0.20176 0.40352 0.05960 1.00000
Hf8 Hf 0.20176 0.79824 0.05960 1.00000
Hf9 Hf 0.59648 0.79824 0.05960 1.00000
Hf10 Hf 0.79824 0.59648 0.94040 1.00000
Hf11 Hf 0.79824 0.20176 0.94040 1.00000
Hf12 Hf 0.40352 0.20176 0.94040 1.00000
Hf13 Hf 0.45894 0.91787 0.75000 1.00000
Hf14 Hf 0.45894 0.54106 0.75000 1.00000
Hf15 Hf 0.08213 0.54106 0.75000 1.00000
Hf16 Hf 0.54106 0.08213 0.25000 1.00000
Hf17 Hf 0.54106 0.45894 0.25000 1.00000
Hf18 Hf 0.91787 0.45894 0.25000 1.00000
Fe1 Fe 0.66667 0.33333 0.75000 1.00000
Fe2 Fe 0.33333 0.66667 0.25000 1.00000
W1 W 0.11228 0.22457 0.75000 1.00000
W2 W 0.11228 0.88772 0.75000 1.00000
W3 W 0.77543 0.88772 0.75000 1.00000
W4 W 0.88772 0.77543 0.25000 1.00000
W5 W 0.88772 0.11228 0.25000 1.00000
W6 W 0.22457 0.11228 0.25000 1.00000
W7 W 0.00000 0.00000 0.50000 1.00000
W8 W 0.00000 0.00000 0.00000 1.00000
