Ta2Nb3AlN6
Alexandria ALEXAlex-ID: agm042297553 · 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
AB2C3D6_175_spg12
TaN NbN AlN
2024-10-15 12:06:54.207235
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042297553).
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 agm042297553
data_agm042297553
_cell_length_a 5.33720
_cell_length_b 5.33720
_cell_length_c 5.41217
_cell_angle_alpha 80.72795
_cell_angle_beta 80.72795
_cell_angle_gamma 119.91606
_cell_volume 126.51772
_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
Ta1 Ta 0.66734 0.33266 0.00000 1.00000
Ta2 Ta 0.33266 0.66734 0.00000 1.00000
Nb1 Nb 0.82428 0.17572 0.50000 1.00000
Nb2 Nb 0.17572 0.82428 0.50000 1.00000
Nb3 Nb 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
N1 N 0.62011 0.92700 0.21985 1.00000
N2 N 0.76600 0.76600 0.76456 1.00000
N3 N 0.37989 0.07300 0.78015 1.00000
N4 N 0.92700 0.62011 0.21985 1.00000
N5 N 0.23400 0.23400 0.23544 1.00000
N6 N 0.07300 0.37989 0.78015 1.00000
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