TbV2O2
Alexandria ALEXAlex-ID: agm005239140 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1117_spg141
TbVO3 Tb2O3 V
2023-05-08 08:25:44.908444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239140).
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
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# CIF generated by HEAS from Alexandria entry agm005239140
data_agm005239140
_cell_length_a 7.60169
_cell_length_b 7.60169
_cell_length_c 7.60169
_cell_angle_alpha 113.75535
_cell_angle_beta 113.75535
_cell_angle_gamma 101.20593
_cell_volume 332.98049
_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 0.87500 0.12500 0.25000 1.00000
Tb2 Tb 0.87500 0.62500 0.75000 1.00000
Tb3 Tb 0.37500 0.12500 0.25000 1.00000
Tb4 Tb 0.87500 0.12500 0.75000 1.00000
V1 V 0.50571 0.29909 0.79337 1.00000
V2 V 0.50571 0.71234 0.20663 1.00000
V3 V 0.46234 0.75571 0.70663 1.00000
V4 V 0.24429 0.53766 0.29337 1.00000
V5 V 0.24429 0.95091 0.70663 1.00000
V6 V 0.04909 0.75571 0.29337 1.00000
V7 V 0.28766 0.49429 0.79337 1.00000
V8 V 0.70091 0.49429 0.20663 1.00000
O1 O 0.64848 0.30462 0.65614 1.00000
O2 O 0.64848 0.99233 0.34386 1.00000
O3 O 0.74233 0.89848 0.84386 1.00000
O4 O 0.10152 0.25767 0.15614 1.00000
O5 O 0.10152 0.94538 0.84386 1.00000
O6 O 0.05462 0.89848 0.15614 1.00000
O7 O 0.00767 0.35152 0.65614 1.00000
O8 O 0.69538 0.35152 0.34386 1.00000
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