SrNdV4O12
Alexandria ALEXAlex-ID: agm005240573 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D12_106_spg38
SrV3O8 NdVO4
2023-05-07 17:51:23.031967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240573).
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 agm005240573
data_agm005240573
_cell_length_a 6.02689
_cell_length_b 6.02689
_cell_length_c 7.33417
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.04078
_cell_volume 251.82681
_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
Sr1 Sr 0.98724 0.01276 0.50000 1.00000
Nd1 Nd 0.43679 0.56321 0.00000 1.00000
V1 V 0.95478 0.53192 0.75208 1.00000
V2 V 0.95478 0.53192 0.24792 1.00000
V3 V 0.46808 0.04522 0.24792 1.00000
V4 V 0.46808 0.04522 0.75208 1.00000
O1 O 0.77455 0.69408 0.78194 1.00000
O2 O 0.30592 0.22545 0.78194 1.00000
O3 O 0.30592 0.22545 0.21806 1.00000
O4 O 0.77455 0.69408 0.21806 1.00000
O5 O 0.27477 0.72523 0.76794 1.00000
O6 O 0.78122 0.21878 0.71089 1.00000
O7 O 0.78122 0.21878 0.28911 1.00000
O8 O 0.27477 0.72523 0.23206 1.00000
O9 O 0.99771 0.45874 0.00000 1.00000
O10 O 0.99234 0.57356 0.50000 1.00000
O11 O 0.54126 0.00229 0.00000 1.00000
O12 O 0.42644 0.00766 0.50000 1.00000
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