Tc2H2N5
Alexandria ALEXAlex-ID: agm006503370 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_237_spg46
H3N N2 TcN
2024-08-15 22:47:07.450892
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006503370).
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 agm006503370
data_agm006503370
_cell_length_a 8.17157
_cell_length_b 8.17157
_cell_length_c 8.17157
_cell_angle_alpha 147.18018
_cell_angle_beta 140.17775
_cell_angle_gamma 52.52508
_cell_volume 188.31601
_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
Tc1 Tc 0.57336 0.64905 0.96405 1.00000
Tc2 Tc 0.31499 0.35095 0.92430 1.00000
Tc3 Tc 0.07336 0.10931 0.92430 1.00000
Tc4 Tc 0.81499 0.89069 0.96405 1.00000
H1 H 0.84359 0.50000 0.34359 1.00000
H2 H 0.34359 0.00000 0.34359 1.00000
H3 H 0.17285 0.83905 0.51190 1.00000
H4 H 0.67285 0.16095 0.33380 1.00000
N1 N 0.25384 0.12870 0.50796 1.00000
N2 N 0.37926 0.87130 0.12514 1.00000
N3 N 0.75384 0.24588 0.12514 1.00000
N4 N 0.87926 0.75412 0.50796 1.00000
N5 N 0.35016 0.40266 0.47077 1.00000
N6 N 0.06811 0.59734 0.94751 1.00000
N7 N 0.85016 0.37939 0.94751 1.00000
N8 N 0.56811 0.62061 0.47077 1.00000
N9 N 0.70783 0.94146 0.14929 1.00000
N10 N 0.20783 0.05854 0.76638 1.00000
获取直接链接