KSr3MnNb3O12
Alexandria ALEXAlex-ID: agm010519145 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D3E12_21_spg1
KSrNbO4 MnO Sr2Nb2O7
2024-04-08 03:39:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010519145).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010519145
data_agm010519145
_cell_length_a 5.77171
_cell_length_b 5.82728
_cell_length_c 8.22823
_cell_angle_alpha 90.15756
_cell_angle_beta 89.98959
_cell_angle_gamma 89.82632
_cell_volume 276.74089
_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
K1 K 0.49492 0.50748 0.75760 1.00000
Sr1 Sr 0.00712 0.03953 0.75577 1.00000
Sr2 Sr 0.49189 0.50636 0.21435 1.00000
Sr3 Sr 0.00549 0.02063 0.22249 1.00000
Mn1 Mn 0.99790 0.50527 0.99690 1.00000
Nb1 Nb 0.50070 0.02027 0.49142 1.00000
Nb2 Nb 0.99285 0.52868 0.50071 1.00000
Nb3 Nb 0.50501 0.99729 0.98445 1.00000
O1 O 0.54947 0.98350 0.74770 1.00000
O2 O 0.96750 0.47445 0.73314 1.00000
O3 O 0.45681 0.00610 0.26113 1.00000
O4 O 0.05460 0.46598 0.27244 1.00000
O5 O 0.73469 0.24189 0.03034 1.00000
O6 O 0.71452 0.71002 0.46904 1.00000
O7 O 0.21036 0.78080 0.52101 1.00000
O8 O 0.25074 0.22688 0.98748 1.00000
O9 O 0.26227 0.75928 0.00280 1.00000
O10 O 0.27805 0.25598 0.52715 1.00000
O11 O 0.77803 0.20179 0.48349 1.00000
O12 O 0.74711 0.76784 0.04058 1.00000
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