K2Np(PO4)2
Alexandria ALEXAlex-ID: agm019684154 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D8_65_spg14
K4P2O7 KNp2(PO4)3 NpO2
2024-10-25 21:26:37.455534
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019684154).
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 agm019684154
data_agm019684154
_cell_length_a 10.92869
_cell_length_b 7.80017
_cell_length_c 9.72842
_cell_angle_alpha 62.62873
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 736.46182
_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 0.62834 0.35244 0.54446 1.00000
K2 K 0.87166 0.35244 0.04446 1.00000
K3 K 0.37166 0.64756 0.45554 1.00000
K4 K 0.12834 0.64756 0.95554 1.00000
K5 K 0.88472 0.16444 0.45997 1.00000
K6 K 0.61528 0.16444 0.95997 1.00000
K7 K 0.11528 0.83556 0.54003 1.00000
K8 K 0.38472 0.83556 0.04003 1.00000
Np1 Np 0.63780 0.75442 0.72201 1.00000
Np2 Np 0.86220 0.75442 0.22201 1.00000
Np3 Np 0.36220 0.24558 0.27799 1.00000
Np4 Np 0.13780 0.24558 0.77799 1.00000
P1 P 0.86130 0.57017 0.64511 1.00000
P2 P 0.63870 0.57017 0.14511 1.00000
P3 P 0.13870 0.42983 0.35489 1.00000
P4 P 0.36130 0.42983 0.85489 1.00000
P5 P 0.63219 0.96683 0.36613 1.00000
P6 P 0.86781 0.96683 0.86613 1.00000
P7 P 0.36781 0.03317 0.63387 1.00000
P8 P 0.13219 0.03317 0.13387 1.00000
O1 O 0.74930 0.99046 0.26888 1.00000
O2 O 0.75070 0.99046 0.76888 1.00000
O3 O 0.25070 0.00954 0.73112 1.00000
O4 O 0.24930 0.00954 0.23112 1.00000
O5 O 0.85435 0.56684 0.48621 1.00000
O6 O 0.64565 0.56684 0.98621 1.00000
O7 O 0.14565 0.43316 0.51379 1.00000
O8 O 0.35435 0.43316 0.01379 1.00000
O9 O 0.85380 0.77930 0.62277 1.00000
O10 O 0.64620 0.77930 0.12277 1.00000
O11 O 0.14620 0.22070 0.37723 1.00000
O12 O 0.35380 0.22070 0.87723 1.00000
O13 O 0.74519 0.47116 0.74451 1.00000
O14 O 0.75481 0.47116 0.24451 1.00000
O15 O 0.25481 0.52884 0.25549 1.00000
O16 O 0.24519 0.52884 0.75549 1.00000
O17 O 0.60248 0.75108 0.47559 1.00000
O18 O 0.89752 0.75108 0.97559 1.00000
O19 O 0.39752 0.24892 0.52441 1.00000
O20 O 0.10248 0.24892 0.02441 1.00000
O21 O 0.64925 0.05281 0.48081 1.00000
O22 O 0.85075 0.05281 0.98081 1.00000
O23 O 0.35075 0.94719 0.51919 1.00000
O24 O 0.14925 0.94719 0.01919 1.00000
O25 O 0.98006 0.47144 0.73231 1.00000
O26 O 0.51994 0.47144 0.23231 1.00000
O27 O 0.01994 0.52856 0.26769 1.00000
O28 O 0.48006 0.52856 0.76769 1.00000
O29 O 0.52254 0.06923 0.25379 1.00000
O30 O 0.97746 0.06923 0.75379 1.00000
O31 O 0.47746 0.93077 0.74621 1.00000
O32 O 0.02254 0.93077 0.24621 1.00000
