LaZnO4
Alexandria ALEXAlex-ID: agm002301547 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_19_spg141
LaO3 ZnO
2019-01-04 17:51:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301547).
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 agm002301547
data_agm002301547
_cell_length_a 6.34914
_cell_length_b 6.34943
_cell_length_c 6.33991
_cell_angle_alpha 107.22866
_cell_angle_beta 107.22754
_cell_angle_gamma 114.18044
_cell_volume 195.46958
_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
Zn1 Zn 0.62521 0.37482 0.25002 1.00000
Zn2 Zn 0.37479 0.62518 0.74998 1.00000
O1 O 0.18306 0.61500 0.93163 1.00000
O2 O 0.61503 0.18307 0.43165 1.00000
O3 O 0.25147 0.18318 0.06869 1.00000
O4 O 0.18318 0.25146 0.56867 1.00000
O5 O 0.38497 0.81692 0.56835 1.00000
O6 O 0.81693 0.38500 0.06836 1.00000
O7 O 0.81683 0.74854 0.43134 1.00000
O8 O 0.74854 0.81683 0.93133 1.00000
La1 La 0.87507 0.12493 0.75001 1.00000
La2 La 0.12493 0.87507 0.25000 1.00000
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