NdDyY5Sc2
Alexandria ALEXAlex-ID: agm005152607 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_252_spg36
Nd2DyY6 Dy5Y DyY5 NdYSc6
2023-01-19 13:53:57.006498
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152607).
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 agm005152607
data_agm005152607
_cell_length_a 5.63477
_cell_length_b 11.11917
_cell_length_c 9.38628
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.67766
_cell_volume 568.89650
_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 0.81599 0.63199 0.51890 1.00000
Nd2 Nd 0.18401 0.36801 0.01890 1.00000
Dy1 Dy 0.59734 0.19468 0.91837 1.00000
Dy2 Dy 0.40266 0.80532 0.41837 1.00000
Y1 Y 0.38926 0.77853 0.04575 1.00000
Y2 Y 0.73530 0.47060 0.83589 1.00000
Y3 Y 0.46901 0.93802 0.74812 1.00000
Y4 Y 0.30708 0.61416 0.71603 1.00000
Y5 Y 0.99092 0.98183 0.51547 1.00000
Y6 Y 0.61074 0.22147 0.54575 1.00000
Y7 Y 0.26470 0.52940 0.33589 1.00000
Y8 Y 0.53099 0.06198 0.24812 1.00000
Y9 Y 0.69292 0.38584 0.21603 1.00000
Y10 Y 0.00908 0.01817 0.01547 1.00000
Sc1 Sc 0.88692 0.77385 0.82452 1.00000
Sc2 Sc 0.13635 0.27269 0.70092 1.00000
Sc3 Sc 0.11308 0.22615 0.32452 1.00000
Sc4 Sc 0.86365 0.72731 0.20092 1.00000
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