K2Ba2U(Se2O)2
Alexandria ALEXAlex-ID: agm010699028 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E4_30_spg2
K2U(SeO)2 BaSe
2024-11-17 23:54:10.387670
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010699028).
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 agm010699028
data_agm010699028
_cell_length_a 6.66447
_cell_length_b 7.42175
_cell_length_c 7.57781
_cell_angle_alpha 81.43137
_cell_angle_beta 68.39102
_cell_angle_gamma 65.74902
_cell_volume 317.71977
_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 0.17203 0.20448 0.38771 1.00000
K2 K 0.82797 0.79552 0.61229 1.00000
Ba1 Ba 0.57711 0.66888 0.18704 1.00000
Ba2 Ba 0.42289 0.33112 0.81296 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.09929 0.62882 0.17938 1.00000
Se2 Se 0.90071 0.37118 0.82062 1.00000
Se3 Se 0.68998 0.20347 0.35063 1.00000
Se4 Se 0.31002 0.79653 0.64937 1.00000
O1 O 0.25350 0.02243 0.04038 1.00000
O2 O 0.74650 0.97757 0.95962 1.00000
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