LiEr2NbO6
Alexandria ALEXAlex-ID: agm004951007 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_266_spg146
ErNbO4 Li3NbO4 Er2O3
2022-07-26 20:05:12.142671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004951007).
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 agm004951007
data_agm004951007
_cell_length_a 5.53917
_cell_length_b 5.53911
_cell_length_c 5.96018
_cell_angle_alpha 62.30640
_cell_angle_beta 62.30762
_cell_angle_gamma 60.00254
_cell_volume 133.63904
_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
Li1 Li 0.77518 0.77522 0.67452 1.00000
Er1 Er 0.52224 0.52226 0.43324 1.00000
Er2 Er 0.02418 0.02416 0.92748 1.00000
Nb1 Nb 0.31801 0.31795 0.04608 1.00000
O1 O 0.58531 0.23599 0.21974 1.00000
O2 O 0.23596 0.95895 0.21973 1.00000
O3 O 0.95896 0.58527 0.21970 1.00000
O4 O 0.41892 0.69484 0.75823 1.00000
O5 O 0.69482 0.12804 0.75823 1.00000
O6 O 0.12801 0.41893 0.75824 1.00000
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