Nd2Y12Th
Alexandria ALEXAlex-ID: agm005772503 · 空间群: Cmme (#67)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C12_71_spg67
Nd2Y7 NdY8 Y2Th
2023-07-20 13:11:43.393094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772503).
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 agm005772503
data_agm005772503
_cell_length_a 6.75330
_cell_length_b 6.75330
_cell_length_c 24.89788
_cell_angle_alpha 89.99996
_cell_angle_beta 89.99996
_cell_angle_gamma 117.20712
_cell_volume 1009.88610
_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 0.50000 1.00000 0.26444 1.00000
Nd2 Nd 1.00000 0.50000 0.27008 1.00000
Nd3 Nd 0.00000 0.50000 0.73556 1.00000
Nd4 Nd 0.50000 0.00000 0.72992 1.00000
Y1 Y 0.50000 0.50000 0.80192 1.00000
Y2 Y 0.00000 0.00000 0.80192 1.00000
Y3 Y 0.75067 0.74933 0.92499 1.00000
Y4 Y 0.25061 0.75061 0.87569 1.00000
Y5 Y 1.00000 1.00000 0.32685 1.00000
Y6 Y 0.24939 0.74939 0.12431 1.00000
Y7 Y 0.76008 0.26008 0.58543 1.00000
Y8 Y 0.50000 0.50000 0.32685 1.00000
Y9 Y 0.24933 0.25067 0.92499 1.00000
Y10 Y 0.74933 0.75067 0.07501 1.00000
Y11 Y 0.26359 0.23641 0.56112 1.00000
Y12 Y 0.73992 0.23992 0.41457 1.00000
Y13 Y 0.00000 0.00000 0.67315 1.00000
Y14 Y 0.23641 0.26359 0.43888 1.00000
Y15 Y 0.25067 0.24933 0.07501 1.00000
Y16 Y 0.76359 0.73641 0.43888 1.00000
Y17 Y 0.73641 0.76359 0.56112 1.00000
Y18 Y 1.00000 1.00000 0.19808 1.00000
Y19 Y 0.23992 0.73992 0.58543 1.00000
Y20 Y 0.50000 0.50000 0.67315 1.00000
Y21 Y 0.74939 0.24939 0.87569 1.00000
Y22 Y 0.50000 0.50000 0.19808 1.00000
Y23 Y 0.26008 0.76008 0.41457 1.00000
Y24 Y 0.75061 0.25061 0.12431 1.00000
Th1 Th 0.50000 0.00000 0.99978 1.00000
Th2 Th 1.00000 0.50000 0.00022 1.00000
