PmTc7N12
Alexandria ALEXAlex-ID: agm003701554 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_29_spg204
TcN PmTcN2 N2
2022-04-13 19:38:34.731532
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003701554).
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 agm003701554
data_agm003701554
_cell_length_a 6.61545
_cell_length_b 6.61545
_cell_length_c 6.61545
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 222.87242
_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
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.00000 0.50000 1.00000
Tc2 Tc 0.50000 0.50000 0.00000 1.00000
Tc3 Tc 0.00000 0.50000 0.50000 1.00000
Tc4 Tc 0.00000 0.00000 0.50000 1.00000
Tc5 Tc 0.50000 0.00000 0.00000 1.00000
Tc6 Tc 0.50000 0.50000 0.50000 1.00000
Tc7 Tc 0.00000 0.50000 0.00000 1.00000
N1 N 0.30740 0.18206 0.48947 1.00000
N2 N 0.30740 0.81794 0.12534 1.00000
N3 N 0.69260 0.81794 0.51053 1.00000
N4 N 0.69260 0.18206 0.87466 1.00000
N5 N 0.48947 0.30740 0.18206 1.00000
N6 N 0.87466 0.69260 0.18206 1.00000
N7 N 0.51053 0.69260 0.81794 1.00000
N8 N 0.12534 0.30740 0.81794 1.00000
N9 N 0.81794 0.12534 0.30740 1.00000
N10 N 0.18206 0.87466 0.69260 1.00000
N11 N 0.18206 0.48947 0.30740 1.00000
N12 N 0.81794 0.51053 0.69260 1.00000
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