Tc2H5N2
Alexandria ALEXAlex-ID: agm007187897 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_575_spg12
Tc3N H3N Tc
2024-10-14 12:52:45.507321
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007187897).
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 agm007187897
data_agm007187897
_cell_length_a 4.23760
_cell_length_b 4.23760
_cell_length_c 10.01993
_cell_angle_alpha 51.71544
_cell_angle_beta 51.71544
_cell_angle_gamma 38.14559
_cell_volume 83.92441
_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 0.27670 0.27670 0.12770 1.00000
Tc2 Tc 0.72330 0.72330 0.87230 1.00000
H1 H 0.68441 0.68441 0.40948 1.00000
H2 H 0.31559 0.31559 0.59052 1.00000
H3 H 0.36832 0.36832 0.89937 1.00000
H4 H 0.63168 0.63168 0.10063 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
N1 N 0.72039 0.72039 0.29075 1.00000
N2 N 0.27961 0.27961 0.70925 1.00000
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