TbScAg
Alexandria ALEXAlex-ID: agm005644822 · 空间群: P-62m (#189)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7724_spg189
Sc TbAg
2023-06-18 09:13:50.631453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644822).
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 agm005644822
data_agm005644822
_cell_length_a 7.29953
_cell_length_b 8.77060
_cell_length_c 8.77060
_cell_angle_alpha 67.19100
_cell_angle_beta 65.40911
_cell_angle_gamma 65.40910
_cell_volume 448.37511
_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 0.16319 0.04508 0.54508 1.00000
Tb2 Tb 0.75335 0.95492 0.45492 1.00000
Tb3 Tb 0.34324 0.74998 0.24998 1.00000
Tb4 Tb 0.34321 0.25002 0.75002 1.00000
Tb5 Tb 0.75361 0.45491 0.95491 1.00000
Tb6 Tb 0.16343 0.54509 0.04509 1.00000
Sc1 Sc 0.00719 0.00000 1.00000 1.00000
Sc2 Sc 0.00719 0.50000 0.50000 1.00000
Sc3 Sc 0.75326 0.37298 0.37314 1.00000
Sc4 Sc 0.49938 0.62702 0.62686 1.00000
Sc5 Sc 0.49938 0.12686 0.12702 1.00000
Sc6 Sc 0.75326 0.87314 0.87298 1.00000
Ag1 Ag 0.75338 0.25012 0.75012 1.00000
Ag2 Ag 0.75363 0.74988 0.24988 1.00000
Ag3 Ag 0.08655 0.16659 0.16676 1.00000
Ag4 Ag 0.41990 0.83341 0.83324 1.00000
Ag5 Ag 0.41990 0.33324 0.33341 1.00000
Ag6 Ag 0.08655 0.66676 0.66659 1.00000
获取直接链接