Mn5Al3B2
Alexandria ALEXAlex-ID: agm010795663 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_823_spg10
Mn2Al Mn2AlB2 MnAl
2024-06-24 11:52:24.409715
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010795663).
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 agm010795663
data_agm010795663
_cell_length_a 3.07346
_cell_length_b 8.45347
_cell_length_c 8.72754
_cell_angle_alpha 88.86803
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 226.70932
_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
Mn1 Mn 0.00000 0.32113 0.82546 1.00000
Mn2 Mn 0.00000 0.67887 0.17454 1.00000
Mn3 Mn 0.00000 0.83671 0.69418 1.00000
Mn4 Mn 0.00000 0.16329 0.30582 1.00000
Mn5 Mn 0.50000 0.92735 0.21456 1.00000
Mn6 Mn 0.50000 0.07265 0.78544 1.00000
Mn7 Mn 0.50000 0.71365 0.43559 1.00000
Mn8 Mn 0.50000 0.28635 0.56441 1.00000
Mn9 Mn 0.50000 0.78463 0.93959 1.00000
Mn10 Mn 0.50000 0.21537 0.06041 1.00000
Al1 Al 0.00000 0.50000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
Al3 Al 0.50000 0.50000 0.00000 1.00000
Al4 Al 0.50000 0.00000 0.50000 1.00000
Al5 Al 0.50000 0.41514 0.28378 1.00000
Al6 Al 0.50000 0.58486 0.71622 1.00000
B1 B 0.00000 0.86405 0.35700 1.00000
B2 B 0.00000 0.13595 0.64300 1.00000
B3 B 0.00000 0.35484 0.11814 1.00000
B4 B 0.00000 0.64516 0.88186 1.00000
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