Hf2TiC3
Alexandria ALEXAlex-ID: agm005755239 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_35_spg14
TiC HfC
2023-08-07 08:50:06.531769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755239).
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 agm005755239
data_agm005755239
_cell_length_a 4.56319
_cell_length_b 6.43936
_cell_length_c 9.68343
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99995
_cell_volume 284.53812
_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 0.25007 0.87522 0.74979 1.00000
Hf2 Hf 0.25007 0.37522 0.75021 1.00000
Hf3 Hf 0.24996 0.87251 0.41664 1.00000
Hf4 Hf 0.24996 0.37251 0.08336 1.00000
Hf5 Hf 0.75004 0.62749 0.91664 1.00000
Hf6 Hf 0.75004 0.12749 0.58336 1.00000
Hf7 Hf 0.74993 0.62478 0.24979 1.00000
Hf8 Hf 0.74993 0.12478 0.25021 1.00000
Ti1 Ti 0.24997 0.87779 0.08199 1.00000
Ti2 Ti 0.24997 0.37779 0.41801 1.00000
Ti3 Ti 0.75003 0.62221 0.58199 1.00000
Ti4 Ti 0.75003 0.12221 0.91801 1.00000
C1 C 0.25004 0.61917 0.58029 1.00000
C2 C 0.25004 0.11917 0.91971 1.00000
C3 C 0.25004 0.62983 0.91924 1.00000
C4 C 0.25004 0.12983 0.58076 1.00000
C5 C 0.24993 0.62369 0.25020 1.00000
C6 C 0.24993 0.12369 0.24980 1.00000
C7 C 0.75007 0.87631 0.75020 1.00000
C8 C 0.75007 0.37631 0.74980 1.00000
C9 C 0.74996 0.87017 0.41924 1.00000
C10 C 0.74996 0.37017 0.08076 1.00000
C11 C 0.74996 0.88083 0.08029 1.00000
C12 C 0.74996 0.38083 0.41971 1.00000
