K4Np2V2O13
Alexandria ALEXAlex-ID: agm009199568 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C4D13_1_spg59
K2Np2O7 KVO3
2025-01-27 00:46:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009199568).
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 agm009199568
data_agm009199568
_cell_length_a 6.61576
_cell_length_b 8.19410
_cell_length_c 13.70345
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 742.86683
_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 0.50732 0.50000 0.81171 1.00000
K2 K 0.49268 0.00000 0.68829 1.00000
K3 K 0.88572 0.00000 0.50000 1.00000
K4 K 0.11428 0.50000 0.00000 1.00000
K5 K 0.76424 0.50000 0.50000 1.00000
K6 K 0.49268 0.00000 0.31171 1.00000
K7 K 0.50732 0.50000 0.18829 1.00000
K8 K 0.23576 0.00000 0.00000 1.00000
Np1 Np 0.00000 0.25000 0.75000 1.00000
Np2 Np 0.00000 0.75000 0.25000 1.00000
Np3 Np 0.00000 0.25000 0.25000 1.00000
Np4 Np 0.00000 0.75000 0.75000 1.00000
V1 V 0.30189 0.28006 0.50000 1.00000
V2 V 0.30189 0.71994 0.50000 1.00000
V3 V 0.69811 0.21994 0.00000 1.00000
V4 V 0.69811 0.78006 0.00000 1.00000
O1 O 0.16444 0.22005 0.60194 1.00000
O2 O 0.91000 0.00000 0.26269 1.00000
O3 O 0.52816 0.81197 0.50000 1.00000
O4 O 0.76283 0.30764 0.68635 1.00000
O5 O 0.83556 0.72005 0.89806 1.00000
O6 O 0.83556 0.72005 0.10194 1.00000
O7 O 0.16444 0.22005 0.39806 1.00000
O8 O 0.16444 0.77995 0.39806 1.00000
O9 O 0.76283 0.69236 0.68635 1.00000
O10 O 0.23717 0.19236 0.81365 1.00000
O11 O 0.83556 0.27995 0.89806 1.00000
O12 O 0.09000 0.50000 0.23731 1.00000
O13 O 0.23717 0.80764 0.81365 1.00000
O14 O 0.83556 0.27995 0.10194 1.00000
O15 O 0.34179 0.50000 0.50000 1.00000
O16 O 0.09000 0.50000 0.76269 1.00000
O17 O 0.76283 0.69236 0.31365 1.00000
O18 O 0.16444 0.77995 0.60194 1.00000
O19 O 0.47184 0.31197 0.00000 1.00000
O20 O 0.76283 0.30764 0.31365 1.00000
O21 O 0.65821 0.00000 0.00000 1.00000
O22 O 0.91000 0.00000 0.73731 1.00000
O23 O 0.23717 0.19236 0.18635 1.00000
O24 O 0.23717 0.80764 0.18635 1.00000
O25 O 0.47184 0.68803 0.00000 1.00000
O26 O 0.52816 0.18803 0.50000 1.00000
