NaTb3V3CrO12
Alexandria ALEXAlex-ID: agm010519007 · 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
TbVO3 NaCrO2 TbVO4
2024-04-08 07:30:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010519007).
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 agm010519007
data_agm010519007
_cell_length_a 5.35123
_cell_length_b 5.57691
_cell_length_c 7.62474
_cell_angle_alpha 90.16572
_cell_angle_beta 89.50617
_cell_angle_gamma 90.12353
_cell_volume 227.53736
_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
Na1 Na 0.49005 0.54159 0.75091 1.00000
Tb1 Tb 0.02273 0.06451 0.75337 1.00000
Tb2 Tb 0.51685 0.43565 0.24821 1.00000
Tb3 Tb 0.98455 0.93933 0.24737 1.00000
V1 V 0.49785 0.99530 0.50156 1.00000
V2 V 0.99997 0.50377 0.50908 1.00000
V3 V 0.49758 0.99406 0.99195 1.00000
Cr1 Cr 0.00270 0.50209 0.99910 1.00000
O1 O 0.60356 0.96941 0.76147 1.00000
O2 O 0.91672 0.46929 0.74308 1.00000
O3 O 0.40409 0.02836 0.24079 1.00000
O4 O 0.10372 0.53168 0.25433 1.00000
O5 O 0.79759 0.20303 0.05292 1.00000
O6 O 0.70799 0.70478 0.43991 1.00000
O7 O 0.18046 0.80954 0.54177 1.00000
O8 O 0.29632 0.28746 0.95285 1.00000
O9 O 0.18490 0.81367 0.95852 1.00000
O10 O 0.29031 0.29073 0.54275 1.00000
O11 O 0.79798 0.20810 0.44487 1.00000
O12 O 0.70409 0.70766 0.06521 1.00000
获取直接链接