NdY3Tl2
Alexandria ALEXAlex-ID: agm005607404 · 空间群: Pmc2_1 (#26)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_896_spg11
Y5Tl3 Nd5Tl3 Nd
2023-08-25 09:00:07.009086
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607404).
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 agm005607404
data_agm005607404
_cell_length_a 5.15259
_cell_length_b 6.86537
_cell_length_c 10.08642
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 356.80096
_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 0.54949 0.54355 1.00000
Nd2 Nd 0.50000 0.04949 0.45645 1.00000
Y1 Y 0.00000 0.45535 0.95460 1.00000
Y2 Y 0.00000 0.95535 0.04540 1.00000
Y3 Y 0.50000 0.67036 0.18321 1.00000
Y4 Y 0.50000 0.17036 0.81679 1.00000
Y5 Y 0.00000 0.32738 0.30892 1.00000
Y6 Y 0.00000 0.82738 0.69108 1.00000
Tl1 Tl 0.50000 0.70970 0.86839 1.00000
Tl2 Tl 0.50000 0.20970 0.13161 1.00000
Tl3 Tl 0.00000 0.28771 0.63719 1.00000
Tl4 Tl 0.00000 0.78771 0.36281 1.00000
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