Nb2Al5Fe2Cu
Alexandria ALEXAlex-ID: agm005139366 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_6_spg127
Al3Fe2Cu Al2Fe Nb2Al3Cu NbAlFe2
2022-07-14 11:30:58.797183
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005139366).
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 agm005139366
data_agm005139366
_cell_length_a 2.94597
_cell_length_b 9.98391
_cell_length_c 9.98391
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 293.64946
_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 0.00000 0.69456 0.19456 1.00000
Nb2 Nb 0.00000 0.30544 0.80544 1.00000
Nb3 Nb 0.00000 0.19456 0.30544 1.00000
Nb4 Nb 0.00000 0.80544 0.69456 1.00000
Al1 Al 0.50000 0.20484 0.03473 1.00000
Al2 Al 0.50000 0.79516 0.96527 1.00000
Al3 Al 0.50000 0.03473 0.79516 1.00000
Al4 Al 0.50000 0.70484 0.46527 1.00000
Al5 Al 0.50000 0.96527 0.20484 1.00000
Al6 Al 0.50000 0.29516 0.53473 1.00000
Al7 Al 0.50000 0.53473 0.70484 1.00000
Al8 Al 0.50000 0.46527 0.29516 1.00000
Al9 Al 0.50000 0.50000 0.00000 1.00000
Al10 Al 0.50000 0.00000 0.50000 1.00000
Fe1 Fe 0.00000 0.13716 0.63716 1.00000
Fe2 Fe 0.00000 0.86284 0.36284 1.00000
Fe3 Fe 0.00000 0.63716 0.86284 1.00000
Fe4 Fe 0.00000 0.36284 0.13716 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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