Ti(BRu)2
Alexandria ALEXAlex-ID: agm002199812 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_172_spg15
TiB2 Ru
2018-07-09 09:22:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199812).
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 agm002199812
data_agm002199812
_cell_length_a 5.40845
_cell_length_b 5.40825
_cell_length_c 6.24955
_cell_angle_alpha 118.23918
_cell_angle_beta 118.23600
_cell_angle_gamma 98.50352
_cell_volume 124.55045
_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
Ru1 Ru 0.65674 0.11269 0.20994 1.00000
Ru2 Ru 0.88724 0.34309 0.78997 1.00000
Ru3 Ru 0.36275 0.40695 0.71004 1.00000
Ru4 Ru 0.59328 0.63730 0.29005 1.00000
B1 B 0.97773 0.02231 0.49982 1.00000
B2 B 0.56174 0.43829 0.50002 1.00000
B3 B 0.68823 0.31169 0.99995 1.00000
B4 B 0.27231 0.72773 0.00027 1.00000
Ti1 Ti 0.26048 0.73966 0.49996 1.00000
Ti2 Ti 0.98950 0.01031 0.99998 1.00000
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