Tb3PrV4O12
Alexandria ALEXAlex-ID: agm011677280 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_7_spg6
TbVO3 PrVO3
2024-04-08 10:17:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011677280).
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 agm011677280
data_agm011677280
_cell_length_a 7.70900
_cell_length_b 5.39090
_cell_length_c 5.77226
_cell_angle_alpha 89.93890
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 239.88594
_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
Tb1 Tb 0.00000 0.98035 0.06803 1.00000
Tb2 Tb 0.50000 0.48084 0.42885 1.00000
Tb3 Tb 0.50000 0.01877 0.93308 1.00000
Pr1 Pr 0.00000 0.51713 0.56256 1.00000
V1 V 0.25329 0.99916 0.49997 1.00000
V2 V 0.74774 0.50127 0.99958 1.00000
V3 V 0.74671 0.99916 0.49997 1.00000
V4 V 0.25226 0.50127 0.99958 1.00000
O1 O 0.31027 0.20003 0.19188 1.00000
O2 O 0.69119 0.30230 0.68955 1.00000
O3 O 0.80429 0.80737 0.81386 1.00000
O4 O 0.20079 0.70179 0.30247 1.00000
O5 O 0.19571 0.80737 0.81386 1.00000
O6 O 0.79921 0.70179 0.30247 1.00000
O7 O 0.68973 0.20003 0.19188 1.00000
O8 O 0.30881 0.30230 0.68955 1.00000
O9 O 0.00000 0.38602 0.96859 1.00000
O10 O 0.00000 0.09513 0.45583 1.00000
O11 O 0.50000 0.61486 0.04190 1.00000
O12 O 0.50000 0.88305 0.54654 1.00000
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