LiTmNb2O7
Alexandria ALEXAlex-ID: agm002158564 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_26_spg119
LiNbO3 TmNbO4
2018-06-13 18:24:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002158564).
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 agm002158564
data_agm002158564
_cell_length_a 3.91828
_cell_length_b 3.91828
_cell_length_c 10.35879
_cell_angle_alpha 101.19512
_cell_angle_beta 101.32779
_cell_angle_gamma 88.13407
_cell_volume 152.96957
_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 0.39463 0.39315 0.77245 1.00000
Nb2 Nb 0.62070 0.62218 0.22755 1.00000
Tm1 Tm 0.09422 0.09422 0.00000 1.00000
O1 O 0.55305 0.08529 0.18427 1.00000
O2 O 0.47288 0.47288 0.00000 1.00000
O3 O 0.90102 0.36878 0.81573 1.00000
O4 O 0.29540 0.29960 0.59079 1.00000
O5 O 0.07992 0.55716 0.17885 1.00000
O6 O 0.70882 0.70461 0.40921 1.00000
O7 O 0.37830 0.90107 0.82115 1.00000
Li1 Li 0.75105 0.25105 0.50000 1.00000
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