K3Sr(USe3)2
Alexandria ALEXAlex-ID: agm036733276 · 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
AB2C3D6_565_spg2
K3Sr(USe3)2
2025-02-27 09:31:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036733276).
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}
}
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# CIF generated by HEAS from Alexandria entry agm036733276
data_agm036733276
_cell_length_a 7.51036
_cell_length_b 7.51036
_cell_length_c 8.08838
_cell_angle_alpha 81.05219
_cell_angle_beta 98.94781
_cell_angle_gamma 59.99741
_cell_volume 375.49241
_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
K1 K 0.16222 0.16222 0.50000 1.00000
K2 K 0.83778 0.83778 0.50000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
U1 U 0.33292 0.33292 0.00000 1.00000
U2 U 0.66708 0.66708 0.00000 1.00000
Se1 Se 0.42425 0.93007 0.20852 1.00000
Se2 Se 0.28449 0.71551 0.79180 1.00000
Se3 Se 0.57575 0.06993 0.79148 1.00000
Se4 Se 0.06993 0.57575 0.20852 1.00000
Se5 Se 0.71551 0.28449 0.20820 1.00000
Se6 Se 0.93007 0.42425 0.79148 1.00000
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