TbPbS3
Alexandria ALEXAlex-ID: agm002182525 · 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
ABC3_893_spg62
Tb10S19 PbS13 PbS
2017-04-24 16:50:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002182525).
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 agm002182525
data_agm002182525
_cell_length_a 4.04254
_cell_length_b 10.53719
_cell_length_c 12.29576
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 523.76344
_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
Pb1 Pb 0.25000 0.03355 0.65606 1.00000
Pb2 Pb 0.75000 0.96645 0.34394 1.00000
Pb3 Pb 0.25000 0.53355 0.84394 1.00000
Pb4 Pb 0.75000 0.46645 0.15606 1.00000
S1 S 0.25000 0.46205 0.61535 1.00000
S2 S 0.75000 0.53795 0.38465 1.00000
S3 S 0.25000 0.96205 0.88465 1.00000
S4 S 0.75000 0.03795 0.11535 1.00000
S5 S 0.25000 0.66186 0.04984 1.00000
S6 S 0.75000 0.33814 0.95016 1.00000
S7 S 0.25000 0.16186 0.45016 1.00000
S8 S 0.75000 0.83814 0.54984 1.00000
S9 S 0.75000 0.69275 0.78870 1.00000
S10 S 0.25000 0.30725 0.21130 1.00000
S11 S 0.75000 0.19275 0.71130 1.00000
S12 S 0.25000 0.80725 0.28870 1.00000
Tb1 Tb 0.25000 0.67245 0.47985 1.00000
Tb2 Tb 0.75000 0.32755 0.52015 1.00000
Tb3 Tb 0.25000 0.17245 0.02015 1.00000
Tb4 Tb 0.75000 0.82755 0.97985 1.00000
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