Ti4Nb3TlN8
Alexandria ALEXAlex-ID: agm044743517 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
Ti3(NbN3)2 Nb5N6 TiN Tl
2024-08-15 01:30:50.668711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044743517).
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
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# CIF generated by HEAS from Alexandria entry agm044743517
data_agm044743517
_cell_length_a 6.34718
_cell_length_b 6.34718
_cell_length_c 6.34718
_cell_angle_alpha 58.24637
_cell_angle_beta 58.24637
_cell_angle_gamma 58.24637
_cell_volume 173.54840
_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 0.50000 0.50000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.50000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.00000 0.50000 0.50000 1.00000
Nb3 Nb 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
N1 N 0.74879 0.26594 0.26594 1.00000
N2 N 0.26594 0.26594 0.74879 1.00000
N3 N 0.24388 0.24388 0.24388 1.00000
N4 N 0.26594 0.74879 0.26594 1.00000
N5 N 0.73406 0.25121 0.73406 1.00000
N6 N 0.75612 0.75612 0.75612 1.00000
N7 N 0.73406 0.73406 0.25121 1.00000
N8 N 0.25121 0.73406 0.73406 1.00000
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