Ba4Th4Mn3VO15
Alexandria ALEXAlex-ID: agm011002016 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D4E15_1_spg10
BaThO3 BaMn2O3 Ba3V2O8 ThO2 Mn
2024-07-12 04:15:17.118539
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011002016).
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 agm011002016
data_agm011002016
_cell_length_a 3.92024
_cell_length_b 8.35877
_cell_length_c 13.22594
_cell_angle_alpha 87.25334
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 432.89455
_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 0.50000 0.00066 0.14652 1.00000
Ba2 Ba 0.50000 0.99934 0.85348 1.00000
Ba3 Ba 0.00000 0.25705 0.64312 1.00000
Ba4 Ba 0.00000 0.74295 0.35688 1.00000
Th1 Th 0.00000 0.74182 0.63014 1.00000
Th2 Th 0.00000 0.25818 0.36986 1.00000
Th3 Th 0.50000 0.48058 0.14672 1.00000
Th4 Th 0.50000 0.51942 0.85328 1.00000
Mn1 Mn 0.00000 0.75300 0.00974 1.00000
Mn2 Mn 0.50000 0.00000 0.50000 1.00000
Mn3 Mn 0.00000 0.24700 0.99026 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
O1 O 0.50000 0.73430 0.96472 1.00000
O2 O 0.00000 0.67449 0.79921 1.00000
O3 O 0.50000 0.09906 0.32818 1.00000
O4 O 0.00000 0.00000 0.50000 1.00000
O5 O 0.50000 0.90094 0.67182 1.00000
O6 O 0.50000 0.26570 0.03528 1.00000
O7 O 0.00000 0.32551 0.20079 1.00000
O8 O 0.50000 0.25519 0.50586 1.00000
O9 O 0.00000 0.31650 0.83271 1.00000
O10 O 0.00000 0.50000 0.00000 1.00000
O11 O 0.50000 0.47153 0.32833 1.00000
O12 O 0.00000 0.50000 0.50000 1.00000
O13 O 0.50000 0.52847 0.67167 1.00000
O14 O 0.00000 0.68350 0.16729 1.00000
O15 O 0.50000 0.74481 0.49414 1.00000
