Nb6AlAu2
Alexandria ALEXAlex-ID: agm005690873 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_733_spg12
Nb15Au Nb3Au2 Nb2Al
2023-07-06 10:41:36.186985
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690873).
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 agm005690873
data_agm005690873
_cell_length_a 3.37360
_cell_length_b 7.21383
_cell_length_c 7.72116
_cell_angle_alpha 62.15077
_cell_angle_beta 84.25117
_cell_angle_gamma 77.61821
_cell_volume 162.27904
_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 0.17763 0.82657 0.67762 1.00000
Nb2 Nb 0.82237 0.17343 0.32238 1.00000
Nb3 Nb 0.34324 0.32968 1.00000 1.00000
Nb4 Nb 0.17763 0.50419 0.32238 1.00000
Nb5 Nb 0.82237 0.49581 0.67762 1.00000
Nb6 Nb 0.65676 0.67032 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.50000 0.84843 0.30313 1.00000
Au2 Au 0.50000 0.15157 0.69687 1.00000
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