Ti3CoRu2
Alexandria ALEXAlex-ID: agm019690149 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4637_spg74
TiCo TiRu
2025-04-15 10:38:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019690149).
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
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# CIF generated by HEAS from Alexandria entry agm019690149
data_agm019690149
_cell_length_a 7.47659
_cell_length_b 7.47659
_cell_length_c 7.47659
_cell_angle_alpha 146.34386
_cell_angle_beta 131.96800
_cell_angle_gamma 59.92759
_cell_volume 170.64547
_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 0.33710 0.33192 0.00518 1.00000
Ti2 Ti 0.17326 0.66808 0.50518 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
Ti4 Ti 0.66290 0.66808 0.99482 1.00000
Ti5 Ti 0.50000 0.00000 0.50000 1.00000
Ti6 Ti 0.82674 0.33192 0.49482 1.00000
Co1 Co 0.41552 0.16552 0.25000 1.00000
Co2 Co 0.58448 0.83448 0.75000 1.00000
Ru1 Ru 0.08301 0.83301 0.25000 1.00000
Ru2 Ru 0.74946 0.49946 0.25000 1.00000
Ru3 Ru 0.91699 0.16699 0.75000 1.00000
Ru4 Ru 0.25054 0.50054 0.75000 1.00000
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