Nb(Tc3B2)2
Alexandria ALEXAlex-ID: agm003661771 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_23_spg121
Nb3B4 Nb2B3 Tc7B3
2022-04-08 10:22:56.606246
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661771).
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 agm003661771
data_agm003661771
_cell_length_a 5.71065
_cell_length_b 5.71065
_cell_length_c 5.71065
_cell_angle_alpha 87.87239
_cell_angle_beta 121.23589
_cell_angle_gamma 121.23589
_cell_volume 129.13018
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 1.00000 0.91740 0.53895 1.00000
Tc2 Tc 1.00000 0.53895 0.91740 1.00000
Tc3 Tc 0.62155 0.08260 0.08260 1.00000
Tc4 Tc 0.50000 0.00000 0.50000 1.00000
Tc5 Tc 0.37845 0.46105 0.46105 1.00000
Tc6 Tc 0.50000 0.50000 0.00000 1.00000
B1 B 1.00000 0.29875 0.58529 1.00000
B2 B 0.71346 0.41471 0.41471 1.00000
B3 B 1.00000 0.58529 0.29875 1.00000
B4 B 0.28654 0.70125 0.70125 1.00000
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