Sr2ZrUS6
Alexandria ALEXAlex-ID: agm017393515 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_315_spg14
Sr(ZrS2)4 Sr5(US4)3 U2S3 SrS
2024-11-27 05:27:14.392890
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017393515).
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 agm017393515
data_agm017393515
_cell_length_a 6.88251
_cell_length_b 7.32227
_cell_length_c 12.09768
_cell_angle_alpha 90.00000
_cell_angle_beta 124.18872
_cell_angle_gamma 90.00000
_cell_volume 504.31384
_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
Sr1 Sr 0.22278 0.57931 0.74869 1.00000
Sr2 Sr 0.22278 0.92069 0.24869 1.00000
Sr3 Sr 0.77722 0.42069 0.25131 1.00000
Sr4 Sr 0.77722 0.07931 0.75131 1.00000
Zr1 Zr 0.00000 0.50000 0.00000 1.00000
Zr2 Zr 0.00000 0.00000 0.50000 1.00000
U1 U 0.50000 0.50000 0.50000 1.00000
U2 U 0.50000 0.00000 0.00000 1.00000
S1 S 0.13474 0.79891 0.94578 1.00000
S2 S 0.13474 0.70109 0.44578 1.00000
S3 S 0.86526 0.20109 0.05422 1.00000
S4 S 0.86526 0.29891 0.55422 1.00000
S5 S 0.75021 0.80684 0.55390 1.00000
S6 S 0.75021 0.69316 0.05390 1.00000
S7 S 0.24979 0.19316 0.44610 1.00000
S8 S 0.24979 0.30684 0.94610 1.00000
S9 S 0.34906 0.97314 0.74538 1.00000
S10 S 0.34906 0.52686 0.24538 1.00000
S11 S 0.65094 0.02686 0.25462 1.00000
S12 S 0.65094 0.47314 0.75462 1.00000
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