Tb3(PrS2)4
Alexandria ALEXAlex-ID: agm003384656 · 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
A3B4C8_5_spg12
TbPr4S5 Tb(Pr3S4)2 Tb3(PrS3)2
2022-03-13 12:27:39.717425
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003384656).
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 agm003384656
data_agm003384656
_cell_length_a 8.05173
_cell_length_b 8.04000
_cell_length_c 8.04000
_cell_angle_alpha 89.98149
_cell_angle_beta 120.08205
_cell_angle_gamma 120.08205
_cell_volume 367.17735
_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 0.50000 0.50000 0.00000 1.00000
Tb2 Tb 0.50000 0.00000 0.50000 1.00000
Tb3 Tb 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.50000 0.00000 0.00000 1.00000
Pr2 Pr 0.00000 0.50000 0.00000 1.00000
Pr3 Pr 0.00000 0.00000 0.00000 1.00000
Pr4 Pr 0.00000 0.00000 0.50000 1.00000
S1 S 0.50824 0.25933 0.25933 1.00000
S2 S 0.00000 0.74615 0.25385 1.00000
S3 S 0.01103 0.25895 0.25895 1.00000
S4 S 0.50000 0.74478 0.25522 1.00000
S5 S 0.50000 0.25522 0.74478 1.00000
S6 S 0.98897 0.74105 0.74105 1.00000
S7 S 0.00000 0.25385 0.74615 1.00000
S8 S 0.49176 0.74067 0.74067 1.00000
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