Ti2Nb2N5
Alexandria ALEXAlex-ID: agm011864008 · 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_501_spg12
Ti3(NbN3)2 Nb5N6 N2
2024-10-14 23:14:38.038272
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011864008).
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 agm011864008
data_agm011864008
_cell_length_a 5.64696
_cell_length_b 5.64696
_cell_length_c 6.57175
_cell_angle_alpha 54.90972
_cell_angle_beta 54.90972
_cell_angle_gamma 38.32711
_cell_volume 103.12082
_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 0.61890 0.61890 0.50773 1.00000
Ti2 Ti 0.38110 0.38110 0.49227 1.00000
Nb1 Nb 0.89269 0.89269 0.92133 1.00000
Nb2 Nb 0.10731 0.10731 0.07867 1.00000
N1 N 0.62971 0.62971 0.17735 1.00000
N2 N 0.37029 0.37029 0.82265 1.00000
N3 N 0.86198 0.86198 0.26992 1.00000
N4 N 0.13802 0.13802 0.73008 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
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