KUNbO6
Alexandria ALEXAlex-ID: agm079188056 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_903_spg4
K2U2O7 UO3 KNb3O8
2025-03-08 19:33:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079188056).
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 agm079188056
data_agm079188056
_cell_length_a 6.47930
_cell_length_b 7.49776
_cell_length_c 9.87313
_cell_angle_alpha 90.00000
_cell_angle_beta 132.48996
_cell_angle_gamma 90.00000
_cell_volume 353.68375
_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 0.35105 0.29624 0.99627 1.00000
K2 K 0.64895 0.79624 0.00373 1.00000
U1 U 0.94917 0.02519 0.49935 1.00000
U2 U 0.05083 0.52519 0.50065 1.00000
Nb1 Nb 0.58540 0.77503 0.58171 1.00000
Nb2 Nb 0.41460 0.27503 0.41829 1.00000
O1 O 0.56910 0.02531 0.50057 1.00000
O2 O 0.21200 0.81515 0.50673 1.00000
O3 O 0.43090 0.52531 0.49943 1.00000
O4 O 0.78800 0.31515 0.49327 1.00000
O5 O 0.78880 0.53371 0.24682 1.00000
O6 O 0.31328 0.51812 0.75433 1.00000
O7 O 0.21120 0.03371 0.75318 1.00000
O8 O 0.68672 0.01812 0.24567 1.00000
O9 O 0.82800 0.77508 0.82475 1.00000
O10 O 0.17200 0.27508 0.17525 1.00000
O11 O 0.18880 0.23578 0.48651 1.00000
O12 O 0.81120 0.73578 0.51349 1.00000
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