Ba2Tb2Mn4O11
Alexandria ALEXAlex-ID: agm005287103 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C4D11_20_spg72
TbMnO3 Ba4Mn3O9 MnO
2022-12-13 07:13:15.854495
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287103).
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 agm005287103
data_agm005287103
_cell_length_a 9.62387
_cell_length_b 9.62387
_cell_length_c 9.62387
_cell_angle_alpha 132.94853
_cell_angle_beta 129.19473
_cell_angle_gamma 71.74183
_cell_volume 494.71856
_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
Ba1 Ba 0.49959 0.75160 0.74798 1.00000
Ba2 Ba 0.50041 0.24840 0.25202 1.00000
Ba3 Ba 0.00362 0.25160 0.75202 1.00000
Ba4 Ba 0.99638 0.74840 0.24798 1.00000
Tb1 Tb 0.28134 0.50442 0.77692 1.00000
Tb2 Tb 0.71866 0.49558 0.22308 1.00000
Tb3 Tb 0.72750 0.00442 0.72308 1.00000
Tb4 Tb 0.27250 0.99558 0.27692 1.00000
Mn1 Mn 0.11412 0.36412 0.25000 1.00000
Mn2 Mn 0.88588 0.13588 0.25000 1.00000
Mn3 Mn 0.88588 0.63588 0.75000 1.00000
Mn4 Mn 0.11412 0.86412 0.75000 1.00000
Mn5 Mn 0.37514 0.62514 0.25000 1.00000
Mn6 Mn 0.62486 0.87486 0.25000 1.00000
Mn7 Mn 0.62486 0.37486 0.75000 1.00000
Mn8 Mn 0.37514 0.12514 0.75000 1.00000
O1 O 0.32969 0.31137 0.44220 1.00000
O2 O 0.67031 0.11251 0.98168 1.00000
O3 O 0.86917 0.38749 0.05780 1.00000
O4 O 0.13083 0.18863 0.51832 1.00000
O5 O 0.67031 0.68863 0.55780 1.00000
O6 O 0.32969 0.88749 0.01832 1.00000
O7 O 0.13083 0.61251 0.94220 1.00000
O8 O 0.86917 0.81137 0.48168 1.00000
O9 O 0.25146 0.50146 0.25000 1.00000
O10 O 0.74854 0.99854 0.25000 1.00000
O11 O 0.74854 0.49854 0.75000 1.00000
O12 O 0.25146 0.00146 0.75000 1.00000
O13 O 0.14253 0.59266 0.54987 1.00000
O14 O 0.85747 0.40734 0.45013 1.00000
O15 O 0.04279 0.09266 0.95013 1.00000
O16 O 0.95721 0.90734 0.04987 1.00000
O17 O 0.35117 0.88454 0.46663 1.00000
O18 O 0.64883 0.11546 0.53337 1.00000
O19 O 0.41791 0.38454 0.03337 1.00000
O20 O 0.58209 0.61546 0.96663 1.00000
O21 O 0.50000 0.75000 0.25000 1.00000
O22 O 0.50000 0.25000 0.75000 1.00000
