Nb3B4Mo3
Alexandria ALEXAlex-ID: agm005686607 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C4_6_spg38
BMo Nb2B2Mo Mo
2023-06-29 07:59:28.277038
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686607).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005686607
data_agm005686607
_cell_length_a 3.27555
_cell_length_b 6.10011
_cell_length_c 6.10011
_cell_angle_alpha 89.53842
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 121.88350
_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 0.50000 0.82364 0.17636 1.00000
Nb2 Nb 0.50000 0.32116 0.32245 1.00000
Nb3 Nb 0.50000 0.67755 0.67884 1.00000
B1 B 0.00000 0.60977 0.39023 1.00000
B2 B 0.00000 0.38731 0.61269 1.00000
B3 B 0.00000 0.89487 0.88927 1.00000
B4 B 0.00000 0.11073 0.10513 1.00000
Mo1 Mo 0.00000 0.49783 0.99968 1.00000
Mo2 Mo 0.00000 0.00032 0.50217 1.00000
Mo3 Mo 0.50000 0.17681 0.82319 1.00000
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