NbRe5B3
Alexandria ALEXAlex-ID: agm005969915 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_230_spg12
Nb3B4 Re3B
2023-07-31 21:38:08.351824
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005969915).
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 agm005969915
data_agm005969915
_cell_length_a 6.08171
_cell_length_b 5.67136
_cell_length_c 8.09483
_cell_angle_alpha 113.09933
_cell_angle_beta 100.06300
_cell_angle_gamma 107.19122
_cell_volume 231.53167
_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 0.83045 0.72541 0.68953 1.00000
Nb2 Nb 0.16955 0.27459 0.31047 1.00000
Re1 Re 0.65088 0.23479 0.29232 1.00000
Re2 Re 0.32006 0.22445 0.95326 1.00000
Re3 Re 0.17379 0.73467 0.02510 1.00000
Re4 Re 0.53867 0.75544 0.37375 1.00000
Re5 Re 0.46133 0.24456 0.62625 1.00000
Re6 Re 0.82621 0.26533 0.97490 1.00000
Re7 Re 0.01586 0.76647 0.37364 1.00000
Re8 Re 0.67994 0.77555 0.04674 1.00000
Re9 Re 0.34912 0.76521 0.70768 1.00000
Re10 Re 0.98414 0.23353 0.62636 1.00000
B1 B 0.33465 0.50128 0.83678 1.00000
B2 B 0.33551 0.97826 0.32467 1.00000
B3 B 0.00000 0.00000 0.00000 1.00000
B4 B 0.00000 0.50000 0.50000 1.00000
B5 B 0.66535 0.49872 0.16322 1.00000
B6 B 0.66449 0.02174 0.67533 1.00000
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