BeNbCu2
Alexandria ALEXAlex-ID: agm002800577 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_234_spg122
Be15(Nb3Cu4)2 Be2Nb3 Cu
2017-01-17 22:25:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002800577).
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 agm002800577
data_agm002800577
_cell_length_a 3.54532
_cell_length_b 3.54532
_cell_length_c 9.04326
_cell_angle_alpha 78.69567
_cell_angle_beta 78.69567
_cell_angle_gamma 90.00000
_cell_volume 109.21284
_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
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.75000 0.25000 0.50000 1.00000
Cu1 Cu 0.59627 0.12500 0.25000 1.00000
Cu2 Cu 0.15373 0.62500 0.25000 1.00000
Cu3 Cu 0.37500 0.40373 0.75000 1.00000
Cu4 Cu 0.87500 0.84627 0.75000 1.00000
