KPrV4O12
Alexandria ALEXAlex-ID: agm005251867 · 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
KV3O8 PrVO4
2023-05-07 17:40:24.502165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251867).
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 agm005251867
data_agm005251867
_cell_length_a 6.32678
_cell_length_b 6.32678
_cell_length_c 7.25672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.42884
_cell_volume 266.52495
_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
K1 K 0.97781 0.02219 0.50000 1.00000
Pr1 Pr 0.43082 0.56918 0.00000 1.00000
V1 V 0.95238 0.53549 0.75277 1.00000
V2 V 0.95238 0.53549 0.24723 1.00000
V3 V 0.46451 0.04762 0.24723 1.00000
V4 V 0.46451 0.04762 0.75277 1.00000
O1 O 0.78447 0.67757 0.79854 1.00000
O2 O 0.32243 0.21553 0.79854 1.00000
O3 O 0.32243 0.21553 0.20146 1.00000
O4 O 0.78447 0.67757 0.20146 1.00000
O5 O 0.27482 0.72518 0.75893 1.00000
O6 O 0.77156 0.22844 0.71990 1.00000
O7 O 0.77156 0.22844 0.28010 1.00000
O8 O 0.27482 0.72518 0.24107 1.00000
O9 O 0.00879 0.46238 0.00000 1.00000
O10 O 0.97523 0.57221 0.50000 1.00000
O11 O 0.53762 0.99121 0.00000 1.00000
O12 O 0.42779 0.02477 0.50000 1.00000
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