Li3Tb2SmS6
Alexandria ALEXAlex-ID: agm034779353 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
LiTbS2 LiSmS2
2025-01-04 11:44:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034779353).
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}
}
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# CIF generated by HEAS from Alexandria entry agm034779353
data_agm034779353
_cell_length_a 8.64642
_cell_length_b 8.64642
_cell_length_c 7.69439
_cell_angle_alpha 79.45609
_cell_angle_beta 100.54391
_cell_angle_gamma 153.52504
_cell_volume 251.87233
_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
Li1 Li 0.50000 0.50000 0.00000 1.00000
Li2 Li 0.16843 0.83157 0.33272 1.00000
Li3 Li 0.83157 0.16843 0.66728 1.00000
Tb1 Tb 0.16711 0.83289 0.83502 1.00000
Tb2 Tb 0.83289 0.16711 0.16498 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
S1 S 0.66885 0.33115 0.58600 1.00000
S2 S 0.33336 0.66664 0.91591 1.00000
S3 S 0.33115 0.66885 0.41400 1.00000
S4 S 0.99955 0.00045 0.24448 1.00000
S5 S 0.00045 0.99955 0.75552 1.00000
S6 S 0.66664 0.33336 0.08409 1.00000
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