Hf5Si7Ir9
Alexandria ALEXAlex-ID: agm009330199 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B7C9_3_spg174
Hf3Si4Ir7 HfSiIr Hf4Si6Ir7
2024-04-24 02:05:27.351179
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009330199).
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 agm009330199
data_agm009330199
_cell_length_a 9.96111
_cell_length_b 9.96111
_cell_length_c 3.82127
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 328.36249
_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 0.66667 0.33333 0.50000 1.00000
Hf2 Hf 0.00000 0.00000 0.00000 1.00000
Hf3 Hf 0.56364 0.78675 0.00000 1.00000
Hf4 Hf 0.22311 0.43636 0.00000 1.00000
Hf5 Hf 0.21325 0.77689 0.00000 1.00000
Si1 Si 0.91175 0.53096 0.00000 1.00000
Si2 Si 0.46904 0.38079 0.00000 1.00000
Si3 Si 0.61921 0.08825 0.00000 1.00000
Si4 Si 0.21995 0.98337 0.50000 1.00000
Si5 Si 0.01663 0.23658 0.50000 1.00000
Si6 Si 0.76342 0.78005 0.50000 1.00000
Si7 Si 0.33333 0.66667 0.50000 1.00000
Ir1 Ir 0.88177 0.27359 0.00000 1.00000
Ir2 Ir 0.72641 0.60818 0.00000 1.00000
Ir3 Ir 0.39182 0.11823 0.00000 1.00000
Ir4 Ir 0.98139 0.74779 0.50000 1.00000
Ir5 Ir 0.25221 0.23360 0.50000 1.00000
Ir6 Ir 0.76640 0.01861 0.50000 1.00000
Ir7 Ir 0.04957 0.50724 0.50000 1.00000
Ir8 Ir 0.49276 0.54234 0.50000 1.00000
Ir9 Ir 0.45766 0.95043 0.50000 1.00000
