Hf4TiC5
Alexandria ALEXAlex-ID: agm003658840 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
TiC HfC
2022-04-26 03:40:51.362893
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658840).
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 agm003658840
data_agm003658840
_cell_length_a 4.59621
_cell_length_b 5.62810
_cell_length_c 5.62810
_cell_angle_alpha 80.40221
_cell_angle_beta 65.90024
_cell_angle_gamma 65.90024
_cell_volume 121.31351
_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 0.40113 0.39856 0.80120 1.00000
Hf2 Hf 0.79969 0.80120 0.60144 1.00000
Hf3 Hf 0.20233 0.19880 0.39856 1.00000
Hf4 Hf 0.60089 0.60144 0.19880 1.00000
Ti1 Ti 0.00110 0.00000 1.00000 1.00000
C1 C 0.90236 0.39389 0.80346 1.00000
C2 C 0.29625 0.80346 0.60611 1.00000
C3 C 0.70582 0.19654 0.39389 1.00000
C4 C 0.09970 0.60611 0.19654 1.00000
C5 C 0.50103 1.00000 0.00000 1.00000
