TbYS
Alexandria ALEXAlex-ID: agm005657965 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_138_spg62
Tb2Y2S3 Tb2Y7 Tb5Y
2023-06-18 12:23:59.031333
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657965).
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 agm005657965
data_agm005657965
_cell_length_a 3.82335
_cell_length_b 6.64824
_cell_length_c 12.44935
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 316.44443
_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
Tb1 Tb 0.25000 0.24357 0.49661 1.00000
Tb2 Tb 0.25000 0.25643 0.99661 1.00000
Tb3 Tb 0.75000 0.75643 0.50339 1.00000
Tb4 Tb 0.75000 0.74357 0.00339 1.00000
Y1 Y 0.75000 0.08218 0.74917 1.00000
Y2 Y 0.75000 0.41782 0.24917 1.00000
Y3 Y 0.25000 0.91782 0.25083 1.00000
Y4 Y 0.25000 0.58218 0.75083 1.00000
S1 S 0.75000 0.08516 0.12381 1.00000
S2 S 0.75000 0.41484 0.62381 1.00000
S3 S 0.25000 0.91484 0.87619 1.00000
S4 S 0.25000 0.58516 0.37619 1.00000
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