TaBe(NbN2)2
Alexandria ALEXAlex-ID: agm044287774 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_128_spg63
Be3N2 Ta5N6 Ta3N5 NbN
2024-10-22 04:48:28.545258
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044287774).
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 agm044287774
data_agm044287774
_cell_length_a 5.22147
_cell_length_b 5.22147
_cell_length_c 11.26578
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 147.54080
_cell_volume 164.84572
_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 0.88474 0.11526 0.25000 1.00000
Ta2 Ta 0.11526 0.88474 0.75000 1.00000
Be1 Be 0.15316 0.84684 0.25000 1.00000
Be2 Be 0.84684 0.15316 0.75000 1.00000
Nb1 Nb 0.64363 0.35637 0.04725 1.00000
Nb2 Nb 0.35637 0.64363 0.54725 1.00000
Nb3 Nb 0.35637 0.64363 0.95275 1.00000
Nb4 Nb 0.64363 0.35637 0.45275 1.00000
N1 N 0.71652 0.28348 0.63934 1.00000
N2 N 0.28348 0.71652 0.13934 1.00000
N3 N 0.28348 0.71652 0.36066 1.00000
N4 N 0.71652 0.28348 0.86066 1.00000
N5 N 0.00000 0.00000 0.00000 1.00000
N6 N 0.00000 0.00000 0.50000 1.00000
N7 N 0.55234 0.44766 0.25000 1.00000
N8 N 0.44766 0.55234 0.75000 1.00000
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