Zr(US3)2
Alexandria ALEXAlex-ID: agm005757420 · 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
AB2C6_1810_spg12
US2 ZrS2
2023-07-09 17:40:59.280745
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757420).
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 agm005757420
data_agm005757420
_cell_length_a 3.90381
_cell_length_b 8.03156
_cell_length_c 8.87965
_cell_angle_alpha 105.25883
_cell_angle_beta 102.69834
_cell_angle_gamma 90.00000
_cell_volume 261.53031
_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
Zr1 Zr 0.50000 0.00000 0.00000 1.00000
U1 U 0.83650 0.67485 0.67301 1.00000
U2 U 0.16350 0.32515 0.32699 1.00000
S1 S 0.34552 0.90729 0.69104 1.00000
S2 S 0.00403 0.22007 0.00806 1.00000
S3 S 0.67538 0.55876 0.35075 1.00000
S4 S 0.99597 0.77993 0.99194 1.00000
S5 S 0.65448 0.09271 0.30896 1.00000
S6 S 0.32462 0.44124 0.64925 1.00000
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