Li2LuNb2O7
Alexandria ALEXAlex-ID: agm002284516 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
LuNbO4 LiNbO2 Li3NbO4
2018-11-11 03:43:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284516).
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 agm002284516
data_agm002284516
_cell_length_a 4.07612
_cell_length_b 3.93852
_cell_length_c 9.58558
_cell_angle_alpha 101.85030
_cell_angle_beta 102.22672
_cell_angle_gamma 90.00093
_cell_volume 147.03742
_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 0.62739 0.61475 0.22966 1.00000
Nb2 Nb 0.39675 0.38521 0.77028 1.00000
Lu1 Lu 0.13299 0.00022 0.00047 1.00000
O1 O 0.10204 0.60802 0.21625 1.00000
O2 O 0.26522 0.28203 0.56417 1.00000
O3 O 0.42547 0.91374 0.82736 1.00000
O4 O 0.88479 0.39204 0.78385 1.00000
O5 O 0.70094 0.71789 0.43572 1.00000
O6 O 0.60024 0.08600 0.17214 1.00000
O7 O 0.38546 0.49999 0.00001 1.00000
Li1 Li 0.22442 0.73572 0.47078 1.00000
Li2 Li 0.75420 0.26433 0.52935 1.00000
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