LiBPbO4
Alexandria ALEXAlex-ID: agm005062012 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_9_spg74
PbO2 LiBO2
2022-07-31 23:04:03.778438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005062012).
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 agm005062012
data_agm005062012
_cell_length_a 5.56706
_cell_length_b 5.78043
_cell_length_c 5.78043
_cell_angle_alpha 68.64956
_cell_angle_beta 61.21371
_cell_angle_gamma 61.21371
_cell_volume 140.74885
_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 0.50000 0.00000 0.50000 1.00000
Li2 Li 0.00000 0.00000 0.50000 1.00000
B1 B 0.63285 0.61715 0.11715 1.00000
B2 B 0.36715 0.38285 0.88285 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.00000 0.50000 0.50000 1.00000
O1 O 0.71814 0.72825 0.83547 1.00000
O2 O 0.28186 0.66453 0.77175 1.00000
O3 O 0.71814 0.33547 0.22825 1.00000
O4 O 0.28186 0.27175 0.16453 1.00000
O5 O 0.26724 0.75684 0.25684 1.00000
O6 O 0.71907 0.75684 0.25684 1.00000
O7 O 0.28093 0.24316 0.74316 1.00000
O8 O 0.73276 0.24316 0.74316 1.00000
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