Nd2Mg3Al
Alexandria ALEXAlex-ID: agm005686570 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_9_spg194
Nd2MgAl NdAl2 NdMg3
2023-08-22 13:57:18.914922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686570).
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
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# CIF generated by HEAS from Alexandria entry agm005686570
data_agm005686570
_cell_length_a 6.04578
_cell_length_b 6.04578
_cell_length_c 9.70478
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 307.20012
_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
Nd1 Nd 0.66667 0.33333 0.44274 1.00000
Nd2 Nd 0.33333 0.66667 0.55726 1.00000
Nd3 Nd 0.33333 0.66667 0.94274 1.00000
Nd4 Nd 0.66667 0.33333 0.05726 1.00000
Mg1 Mg 0.16787 0.33574 0.25000 1.00000
Mg2 Mg 0.33575 0.16787 0.75000 1.00000
Mg3 Mg 0.83213 0.66426 0.75000 1.00000
Mg4 Mg 0.16787 0.83213 0.25000 1.00000
Mg5 Mg 0.83213 0.16787 0.75000 1.00000
Mg6 Mg 0.66425 0.83213 0.25000 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
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