Ti(NCl)3
Alexandria ALEXAlex-ID: agm005281932 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_264_spg2
TiNCl TiCl4 N2
2023-05-06 19:38:26.806151
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281932).
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 agm005281932
data_agm005281932
_cell_length_a 5.85032
_cell_length_b 7.44833
_cell_length_c 8.11483
_cell_angle_alpha 90.09335
_cell_angle_beta 96.36841
_cell_angle_gamma 101.40641
_cell_volume 344.38050
_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 0.72234 0.06174 0.87348 1.00000
Ti2 Ti 0.27766 0.93826 0.12652 1.00000
N1 N 0.39569 0.89038 0.88768 1.00000
N2 N 0.69668 0.23923 0.20762 1.00000
N3 N 0.78450 0.35944 0.29566 1.00000
N4 N 0.60431 0.10962 0.11232 1.00000
N5 N 0.21550 0.64056 0.70434 1.00000
N6 N 0.30332 0.76077 0.79238 1.00000
Cl1 Cl 0.37389 0.68822 0.23228 1.00000
Cl2 Cl 0.62611 0.31178 0.76772 1.00000
Cl3 Cl 0.89205 0.79168 0.03152 1.00000
Cl4 Cl 0.10795 0.20832 0.96848 1.00000
Cl5 Cl 0.23216 0.07758 0.35908 1.00000
Cl6 Cl 0.76784 0.92242 0.64092 1.00000
获取直接链接