TiCo2
Alexandria ALEXAlex-ID: agm005254293 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_55_spg194
Ti3Co5 TiCo3
2023-05-10 05:41:28.243173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254293).
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 agm005254293
data_agm005254293
_cell_length_a 4.70511
_cell_length_b 4.70511
_cell_length_c 15.30061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 293.34463
_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
Ti1 Ti 0.00000 0.00000 0.40835 1.00000
Ti2 Ti 0.00000 0.00000 0.59165 1.00000
Ti3 Ti 0.00000 0.00000 0.90835 1.00000
Ti4 Ti 0.00000 0.00000 0.09165 1.00000
Ti5 Ti 0.33333 0.66667 0.65585 1.00000
Ti6 Ti 0.66667 0.33333 0.34415 1.00000
Ti7 Ti 0.66667 0.33333 0.15585 1.00000
Ti8 Ti 0.33333 0.66667 0.84415 1.00000
Co1 Co 0.33333 0.66667 0.37375 1.00000
Co2 Co 0.66667 0.33333 0.62625 1.00000
Co3 Co 0.66667 0.33333 0.87375 1.00000
Co4 Co 0.33333 0.66667 0.12625 1.00000
Co5 Co 0.50000 0.50000 0.50000 1.00000
Co6 Co 0.50000 0.00000 0.50000 1.00000
Co7 Co 0.00000 0.50000 0.50000 1.00000
Co8 Co 0.50000 0.50000 0.00000 1.00000
Co9 Co 0.50000 0.00000 0.00000 1.00000
Co10 Co 0.00000 0.50000 0.00000 1.00000
Co11 Co 0.16314 0.83686 0.25000 1.00000
Co12 Co 0.16314 0.32627 0.25000 1.00000
Co13 Co 0.67373 0.83686 0.25000 1.00000
Co14 Co 0.83686 0.16314 0.75000 1.00000
Co15 Co 0.83686 0.67373 0.75000 1.00000
Co16 Co 0.32627 0.16314 0.75000 1.00000
