Ta6Cr3Cu3C2
Alexandria ALEXAlex-ID: agm005251990 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3D6_0_spg44
TaCr2 Ta2C Ta Cu
2023-05-11 04:08:30.179833
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251990).
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 agm005251990
data_agm005251990
_cell_length_a 8.14053
_cell_length_b 8.14053
_cell_length_c 8.14053
_cell_angle_alpha 120.39409
_cell_angle_beta 119.74794
_cell_angle_gamma 89.87795
_cell_volume 381.02970
_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
Ta1 Ta 0.56987 0.06987 0.50000 1.00000
Ta2 Ta 0.18327 0.68327 0.50000 1.00000
Ta3 Ta 0.18029 0.06875 0.50094 1.00000
Ta4 Ta 0.56780 0.67935 0.49906 1.00000
Ta5 Ta 0.56780 0.06875 0.88845 1.00000
Ta6 Ta 0.18029 0.67935 0.11155 1.00000
Ta7 Ta 0.93240 0.93240 0.00000 1.00000
Ta8 Ta 0.31646 0.31646 0.00000 1.00000
Ta9 Ta 0.31642 0.93625 0.00262 1.00000
Ta10 Ta 0.93364 0.31381 0.99738 1.00000
Ta11 Ta 0.93364 0.93625 0.61983 1.00000
Ta12 Ta 0.31642 0.31381 0.38017 1.00000
Cr1 Cr 0.74054 0.49451 0.24603 1.00000
Cr2 Cr 0.24848 0.49451 0.75397 1.00000
Cr3 Cr 0.74922 0.48319 0.73396 1.00000
Cr4 Cr 0.74922 0.01526 0.26604 1.00000
Cr5 Cr 0.95426 0.30071 0.65355 1.00000
Cr6 Cr 0.64716 0.30071 0.34645 1.00000
Cu1 Cu 0.95969 0.29685 0.33716 1.00000
Cu2 Cu 0.95969 0.62254 0.66284 1.00000
Cu3 Cu 0.54382 0.70611 0.83771 1.00000
Cu4 Cu 0.86841 0.70611 0.16229 1.00000
Cu5 Cu 0.54321 0.70641 0.16320 1.00000
Cu6 Cu 0.54321 0.38000 0.83680 1.00000
C1 C 0.24795 0.99800 0.24995 1.00000
C2 C 0.74805 0.99800 0.75005 1.00000
C3 C 0.24938 0.99893 0.74955 1.00000
C4 C 0.24938 0.49983 0.25045 1.00000
