Nd12Y7Sc
Alexandria ALEXAlex-ID: agm005774934 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_97_spg148
NdYSc6 Nd NdY2
2023-07-16 09:23:35.008443
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774934).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005774934
data_agm005774934
_cell_length_a 6.76313
_cell_length_b 11.16933
_cell_length_c 11.16931
_cell_angle_alpha 63.96674
_cell_angle_beta 78.35539
_cell_angle_gamma 101.64426
_cell_volume 700.92032
_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 0.72566 0.47499 0.06956 1.00000
Nd2 Nd 0.20478 0.93044 0.54455 1.00000
Nd3 Nd 0.29825 0.20933 0.21030 1.00000
Nd4 Nd 0.49145 0.78970 0.41963 1.00000
Nd5 Nd 0.74934 0.54455 0.52501 1.00000
Nd6 Nd 0.91108 0.41963 0.79067 1.00000
Nd7 Nd 0.08892 0.58037 0.20933 1.00000
Nd8 Nd 0.25066 0.45545 0.47499 1.00000
Nd9 Nd 0.50855 0.21030 0.58037 1.00000
Nd10 Nd 0.70175 0.79067 0.78970 1.00000
Nd11 Nd 0.79522 0.06956 0.45545 1.00000
Nd12 Nd 0.27434 0.52501 0.93044 1.00000
Y1 Y 0.80317 0.15941 0.13549 1.00000
Y2 Y 0.06134 0.86451 0.29490 1.00000
Y3 Y 0.35623 0.29490 0.84059 1.00000
Y4 Y 0.50000 0.00000 0.00000 1.00000
Y5 Y 0.64377 0.70510 0.15941 1.00000
Y6 Y 0.93866 0.13549 0.70510 1.00000
Y7 Y 0.19683 0.84059 0.86451 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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