PmNdY3
Alexandria ALEXAlex-ID: agm003705302 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4878_spg15
Pm(NdY3)2 Pm3NdY4 PmNd3Y4
2022-04-18 03:52:20.495864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003705302).
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 agm003705302
data_agm003705302
_cell_length_a 9.92207
_cell_length_b 8.81608
_cell_length_c 8.81608
_cell_angle_alpha 117.51494
_cell_angle_beta 95.31469
_cell_angle_gamma 95.31469
_cell_volume 672.95389
_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
Pm1 Pm 0.75000 0.40507 0.59493 1.00000
Pm2 Pm 0.25000 0.01695 0.98305 1.00000
Pm3 Pm 0.75000 0.98305 0.01695 1.00000
Pm4 Pm 0.25000 0.59493 0.40507 1.00000
Nd1 Nd 0.54375 0.28726 0.19012 1.00000
Nd2 Nd 0.04375 0.19012 0.28726 1.00000
Nd3 Nd 0.95625 0.80988 0.71274 1.00000
Nd4 Nd 0.45625 0.71274 0.80988 1.00000
Y1 Y 0.38142 0.29855 0.50713 1.00000
Y2 Y 0.55677 0.11922 0.74029 1.00000
Y3 Y 0.88142 0.50713 0.29855 1.00000
Y4 Y 0.11858 0.49287 0.70145 1.00000
Y5 Y 0.81576 0.97699 0.42422 1.00000
Y6 Y 0.05677 0.74029 0.11922 1.00000
Y7 Y 0.61858 0.70145 0.49287 1.00000
Y8 Y 0.94323 0.25971 0.88078 1.00000
Y9 Y 0.44323 0.88078 0.25971 1.00000
Y10 Y 0.31576 0.42422 0.97699 1.00000
Y11 Y 0.18424 0.02301 0.57578 1.00000
Y12 Y 0.68424 0.57578 0.02301 1.00000
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