LaPr2Nd6Y
Alexandria ALEXAlex-ID: agm004977611 · 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
ABC2D6_695_spg15
PrNd2 Pr3Nd3Y2 La3PrNd4 Nd
2022-08-06 02:55:50.265745
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004977611).
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 agm004977611
data_agm004977611
_cell_length_a 9.99695
_cell_length_b 9.07910
_cell_length_c 9.07910
_cell_angle_alpha 118.67384
_cell_angle_beta 94.50747
_cell_angle_gamma 94.50747
_cell_volume 714.35538
_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
La1 La 0.25000 0.40499 0.59501 1.00000
La2 La 0.75000 0.59501 0.40499 1.00000
Pr1 Pr 0.45828 0.81130 0.70758 1.00000
Pr2 Pr 0.04172 0.29242 0.18870 1.00000
Pr3 Pr 0.54172 0.18870 0.29242 1.00000
Pr4 Pr 0.95828 0.70758 0.81130 1.00000
Nd1 Nd 0.05488 0.12023 0.75312 1.00000
Nd2 Nd 0.44512 0.24688 0.87977 1.00000
Nd3 Nd 0.94512 0.87977 0.24688 1.00000
Nd4 Nd 0.55488 0.75312 0.12023 1.00000
Nd5 Nd 0.31525 0.97458 0.42450 1.00000
Nd6 Nd 0.18475 0.57550 0.02542 1.00000
Nd7 Nd 0.68475 0.02542 0.57550 1.00000
Nd8 Nd 0.81525 0.42450 0.97458 1.00000
Nd9 Nd 0.12051 0.70839 0.50043 1.00000
Nd10 Nd 0.37949 0.49957 0.29161 1.00000
Nd11 Nd 0.87949 0.29161 0.49957 1.00000
Nd12 Nd 0.62051 0.50043 0.70839 1.00000
Y1 Y 0.25000 0.97836 0.02164 1.00000
Y2 Y 0.75000 0.02164 0.97836 1.00000
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