Dy3(ThS2)4
Alexandria ALEXAlex-ID: agm005702011 · 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
Th2S3 Dy5S6 ThS
2023-06-29 18:56:29.132203
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702011).
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
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# CIF generated by HEAS from Alexandria entry agm005702011
data_agm005702011
_cell_length_a 7.92607
_cell_length_b 7.93825
_cell_length_c 7.93825
_cell_angle_alpha 90.04173
_cell_angle_beta 119.87977
_cell_angle_gamma 119.87976
_cell_volume 354.32928
_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
Dy1 Dy 0.50000 0.50000 0.00000 1.00000
Dy2 Dy 0.50000 0.00000 0.50000 1.00000
Dy3 Dy 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.50000 0.00000 0.00000 1.00000
Th2 Th 0.00000 0.50000 0.00000 1.00000
Th3 Th 0.00000 0.00000 0.00000 1.00000
Th4 Th 0.00000 0.00000 0.50000 1.00000
S1 S 0.51225 0.25989 0.25989 1.00000
S2 S 1.00000 0.74284 0.25716 1.00000
S3 S 0.00951 0.26339 0.26339 1.00000
S4 S 0.50000 0.74531 0.25469 1.00000
S5 S 0.50000 0.25469 0.74531 1.00000
S6 S 0.99049 0.73661 0.73661 1.00000
S7 S 0.00000 0.25716 0.74284 1.00000
S8 S 0.48775 0.74011 0.74011 1.00000
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