Li2UNb2O7
Alexandria ALEXAlex-ID: agm002284529 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
LiNbO3 LiNbO2 UO2
2019-01-16 22:30:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284529).
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 agm002284529
data_agm002284529
_cell_length_a 3.98903
_cell_length_b 3.98908
_cell_length_c 9.75595
_cell_angle_alpha 101.80930
_cell_angle_beta 101.80929
_cell_angle_gamma 90.00313
_cell_volume 148.59768
_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
Nb1 Nb 0.38763 0.38761 0.77541 1.00000
Nb2 Nb 0.61238 0.61237 0.22459 1.00000
U1 U 0.00016 0.99992 1.00000 1.00000
O1 O 0.09320 0.59318 0.18633 1.00000
O2 O 0.59325 0.09321 0.18632 1.00000
O3 O 0.71518 0.71525 0.43027 1.00000
O4 O 0.40683 0.90678 0.81368 1.00000
O5 O 0.28471 0.28478 0.56973 1.00000
O6 O 0.49988 0.50004 1.00000 1.00000
O7 O 0.90677 0.40676 0.81367 1.00000
Li1 Li 0.25037 0.74960 0.50000 1.00000
Li2 Li 0.74956 0.25041 0.50000 1.00000
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