Nd(Y3Th)2
Alexandria ALEXAlex-ID: agm005643078 · 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
AB2C6_3453_spg15
Y2Th NdY2
2023-07-10 15:55:44.528850
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643078).
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 agm005643078
data_agm005643078
_cell_length_a 9.23170
_cell_length_b 10.91887
_cell_length_c 10.91887
_cell_angle_alpha 109.43051
_cell_angle_beta 118.41366
_cell_angle_gamma 118.41367
_cell_volume 588.45235
_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 0.25000 0.75727 0.24273 1.00000
Nd2 Nd 0.75000 0.24273 0.75727 1.00000
Y1 Y 0.34065 0.34322 0.50694 1.00000
Y2 Y 0.15935 0.49306 0.65678 1.00000
Y3 Y 0.65935 0.65678 0.49306 1.00000
Y4 Y 0.84065 0.50694 0.34322 1.00000
Y5 Y 0.91452 0.07903 0.58067 1.00000
Y6 Y 0.58548 0.41933 0.92097 1.00000
Y7 Y 0.08548 0.92097 0.41933 1.00000
Y8 Y 0.41452 0.58067 0.07903 1.00000
Y9 Y 0.15884 0.16149 0.99455 1.00000
Y10 Y 0.34116 0.00545 0.83851 1.00000
Y11 Y 0.84116 0.83851 0.00545 1.00000
Y12 Y 0.65884 0.99455 0.16149 1.00000
Th1 Th 0.00283 0.33833 0.17656 1.00000
Th2 Th 0.49717 0.82344 0.66167 1.00000
Th3 Th 0.99717 0.66167 0.82344 1.00000
Th4 Th 0.50283 0.17656 0.33833 1.00000
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