Be8Nb3Cu
Alexandria ALEXAlex-ID: agm005999869 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
Be15(Nb3Cu4)2 Be2Nb3 Be3Nb
2023-09-07 17:49:09.218170
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999869).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005999869
data_agm005999869
_cell_length_a 4.55956
_cell_length_b 4.55956
_cell_length_c 7.83421
_cell_angle_alpha 73.08196
_cell_angle_beta 73.08196
_cell_angle_gamma 60.00000
_cell_volume 132.84830
_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 0.56035 0.06275 0.81655 1.00000
Be2 Be 0.05798 0.57012 0.31393 1.00000
Be3 Be 0.56035 0.56035 0.81655 1.00000
Be4 Be 0.05798 0.05798 0.31393 1.00000
Be5 Be 0.81419 0.81419 0.55743 1.00000
Be6 Be 0.31250 0.31250 0.06250 1.00000
Be7 Be 0.06275 0.56035 0.81655 1.00000
Be8 Be 0.57012 0.05798 0.31393 1.00000
Nb1 Nb 0.62424 0.62424 0.12729 1.00000
Nb2 Nb 0.00484 0.00484 0.98549 1.00000
Nb3 Nb 0.49758 0.49758 0.50725 1.00000
Cu1 Cu 0.12713 0.12713 0.61860 1.00000
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