TaTi3N2
Alexandria ALEXAlex-ID: agm005800829 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_106_spg63
Ti4N3 Ti2N Ta
2023-08-23 18:59:43.267786
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005800829).
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 agm005800829
data_agm005800829
_cell_length_a 5.00371
_cell_length_b 5.00372
_cell_length_c 6.11352
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.32251
_cell_volume 153.05464
_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 0.79514 0.79514 0.25000 1.00000
Ta2 Ta 0.20486 0.20486 0.75000 1.00000
Ti1 Ti 0.79262 0.79262 0.75000 1.00000
Ti2 Ti 0.20738 0.20738 0.25000 1.00000
Ti3 Ti 0.29727 0.70273 0.50000 1.00000
Ti4 Ti 0.29727 0.70273 0.00000 1.00000
Ti5 Ti 0.70273 0.29727 0.50000 1.00000
Ti6 Ti 0.70273 0.29727 0.00000 1.00000
N1 N 0.49811 0.49811 0.25000 1.00000
N2 N 0.50189 0.50189 0.75000 1.00000
N3 N 0.00000 0.00000 0.50000 1.00000
N4 N 0.00000 0.00000 0.00000 1.00000
获取直接链接