Hf4HC2
Alexandria ALEXAlex-ID: agm006568280 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_50_spg141
Hf2C Hf2H2C
2024-03-01 03:11:00.799839
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006568280).
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 agm006568280
data_agm006568280
_cell_length_a 6.54619
_cell_length_b 6.54619
_cell_length_c 6.54619
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 198.35835
_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 0.87069 0.38792 0.87069 1.00000
Hf2 Hf 0.37931 0.86208 0.37931 1.00000
Hf3 Hf 0.87069 0.87069 0.38792 1.00000
Hf4 Hf 0.87069 0.87069 0.87069 1.00000
Hf5 Hf 0.38792 0.87069 0.87069 1.00000
Hf6 Hf 0.37931 0.37931 0.86208 1.00000
Hf7 Hf 0.37931 0.37931 0.37931 1.00000
Hf8 Hf 0.86208 0.37931 0.37931 1.00000
H1 H 0.25000 0.25000 0.25000 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
C1 C 0.62500 0.12500 0.62500 1.00000
C2 C 0.62500 0.62500 0.12500 1.00000
C3 C 0.62500 0.62500 0.62500 1.00000
C4 C 0.12500 0.62500 0.62500 1.00000
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