Sr3CaMn2Nb2O12
Alexandria ALEXAlex-ID: agm010731228 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_33_spg160
Sr2MnNbO6 CaMn2O4 Ca4Nb2O9 Sr2Nb2O7
2024-04-07 23:19:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010731228).
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 agm010731228
data_agm010731228
_cell_length_a 9.90972
_cell_length_b 9.90972
_cell_length_c 9.90972
_cell_angle_alpha 33.25026
_cell_angle_beta 33.25026
_cell_angle_gamma 33.25026
_cell_volume 260.45981
_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
Sr1 Sr 0.12632 0.12632 0.12632 1.00000
Sr2 Sr 0.86881 0.86881 0.86881 1.00000
Sr3 Sr 0.62598 0.62598 0.62598 1.00000
Ca1 Ca 0.39148 0.39148 0.39148 1.00000
Mn1 Mn 0.75137 0.75137 0.75137 1.00000
Mn2 Mn 0.49852 0.49852 0.49852 1.00000
Nb1 Nb 0.24802 0.24802 0.24802 1.00000
Nb2 Nb 0.00292 0.00292 0.00292 1.00000
O1 O 0.87336 0.37279 0.87336 1.00000
O2 O 0.61993 0.13122 0.61993 1.00000
O3 O 0.37397 0.87645 0.37397 1.00000
O4 O 0.12164 0.62653 0.12164 1.00000
O5 O 0.13122 0.61993 0.61993 1.00000
O6 O 0.87645 0.37397 0.37397 1.00000
O7 O 0.62653 0.12164 0.12164 1.00000
O8 O 0.37279 0.87336 0.87336 1.00000
O9 O 0.61993 0.61993 0.13122 1.00000
O10 O 0.37397 0.37397 0.87645 1.00000
O11 O 0.12164 0.12164 0.62653 1.00000
O12 O 0.87336 0.87336 0.37279 1.00000
获取直接链接