Tc6CN8
Alexandria ALEXAlex-ID: agm072116790 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_272_spg148
N2 C TcN
2024-10-05 13:38:44.660854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072116790).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072116790
data_agm072116790
_cell_length_a 5.74100
_cell_length_b 5.74100
_cell_length_c 5.74100
_cell_angle_alpha 99.82263
_cell_angle_beta 99.82263
_cell_angle_gamma 99.82263
_cell_volume 179.78285
_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 0.80365 0.61937 0.45568 1.00000
Tc2 Tc 0.61937 0.45568 0.80365 1.00000
Tc3 Tc 0.45568 0.80365 0.61937 1.00000
Tc4 Tc 0.19635 0.38063 0.54432 1.00000
Tc5 Tc 0.38063 0.54432 0.19635 1.00000
Tc6 Tc 0.54432 0.19635 0.38063 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
N1 N 0.84664 0.84664 0.84664 1.00000
N2 N 0.15336 0.15336 0.15336 1.00000
N3 N 0.31498 0.61968 0.86239 1.00000
N4 N 0.61968 0.86239 0.31498 1.00000
N5 N 0.86239 0.31498 0.61968 1.00000
N6 N 0.68502 0.38032 0.13761 1.00000
N7 N 0.38032 0.13761 0.68502 1.00000
N8 N 0.13761 0.68502 0.38032 1.00000
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