K2NpH8N5O19
Alexandria ALEXAlex-ID: agm006304697 · 空间群: Cc (#9)
基础信息
化学式
K2NpH8N5O19
Alex-ID
agm006304697
元素数
5
位点数
70
空间群
Cc (#9)
晶系
monoclinic
体积
856.44
ų
晶胞参数 a
7.0450
Å
晶胞参数 b
7.0450
Å
晶胞参数 c
17.9773
Å
α 角
81.32
°
β 角
98.68
°
γ 角
101.89
°
组成
元素组成（原子分数）
组成信息
化学式
K2NpH8N5O19
K
4.00 · 5.7%
Np
2.00 · 2.9%
H
16.00 · 22.9%
N
10.00 · 14.3%
O
38.00 · 54.3%
能量与稳定性
凸包上方能量
0.0779
eV/atom
形成能
-1.4179
eV/atom
校正后总能量
-449.3172
eV
原始总能量
-422.6301
eV
电子结构
间接带隙
0.6673
eV
直接带隙
0.6677
eV
费米能级态密度
-1.9547
总磁矩
8.0003
μB
其他信息
原型 ID
AB2C5D8E19_0_spg9
分解产物
H7NO6 KNpN3O11 KNO3 H2O N2O
计算时间
2025-01-14 23:36:03
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006304697).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006304697
data_agm006304697
_cell_length_a 7.04496
_cell_length_b 7.04496
_cell_length_c 17.97725
_cell_angle_alpha 81.32054
_cell_angle_beta 98.67946
_cell_angle_gamma 101.89315
_cell_volume 856.44006
_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 0.86093 0.92411 0.36919 1.00000
K2 K 0.07589 0.13907 0.86919 1.00000
K3 K 0.44344 0.32872 0.41856 1.00000
K4 K 0.67128 0.55656 0.91856 1.00000
Np1 Np 0.19199 0.69238 0.60096 1.00000
Np2 Np 0.30762 0.80801 0.10096 1.00000
H1 H 0.82281 0.89934 0.57412 1.00000
H2 H 0.10066 0.17719 0.07412 1.00000
H3 H 0.00050 0.06823 0.55642 1.00000
H4 H 0.93177 0.99950 0.05642 1.00000
H5 H 0.39252 0.32659 0.63061 1.00000
H6 H 0.67341 0.60748 0.13061 1.00000
H7 H 0.57325 0.49769 0.64121 1.00000
H8 H 0.50231 0.42675 0.14121 1.00000
H9 H 0.50905 0.22894 0.82339 1.00000
H10 H 0.77106 0.49095 0.32339 1.00000
H11 H 0.43184 0.38481 0.76196 1.00000
H12 H 0.61519 0.56816 0.26196 1.00000
H13 H 0.89177 0.82174 0.76999 1.00000
H14 H 0.17826 0.10823 0.26999 1.00000
H15 H 0.67203 0.83106 0.77279 1.00000
H16 H 0.16894 0.32797 0.27279 1.00000
N1 N 0.52693 0.04869 0.59545 1.00000
N2 N 0.95131 0.47307 0.09545 1.00000
N3 N 0.57861 0.09294 0.19826 1.00000
N4 N 0.90706 0.42139 0.69826 1.00000
N5 N 0.17948 0.62619 0.95144 1.00000
N6 N 0.37381 0.82052 0.45144 1.00000
N7 N 0.17148 0.72417 0.25913 1.00000
N8 N 0.27583 0.82852 0.75913 1.00000
N9 N 0.58577 0.04119 0.98864 1.00000
N10 N 0.95881 0.41423 0.48864 1.00000
O1 O 0.64658 0.19681 0.57607 1.00000
O2 O 0.80319 0.35342 0.07607 1.00000
O3 O 0.12449 0.43992 0.09658 1.00000
O4 O 0.56008 0.87551 0.59658 1.00000
O5 O 0.93998 0.64044 0.11297 1.00000
O6 O 0.35956 0.06002 0.61297 1.00000
O7 O 0.68645 0.20011 0.24228 1.00000
O8 O 0.79989 0.31355 0.74228 1.00000
O9 O 0.57968 0.90971 0.20418 1.00000
O10 O 0.09029 0.42032 0.70418 1.00000
O11 O 0.45726 0.15751 0.14388 1.00000
O12 O 0.84249 0.54274 0.64388 1.00000
O13 O 0.10746 0.51997 0.90111 1.00000
O14 O 0.48003 0.89254 0.40111 1.00000
O15 O 0.07785 0.73255 0.97488 1.00000
O16 O 0.26745 0.92215 0.47488 1.00000
O17 O 0.35424 0.63290 0.98446 1.00000
O18 O 0.36710 0.64576 0.48446 1.00000
O19 O 0.10318 0.68607 0.32055 1.00000
O20 O 0.31393 0.89682 0.82055 1.00000
O21 O 0.17498 0.89084 0.21816 1.00000
O22 O 0.10916 0.82502 0.71816 1.00000
O23 O 0.24082 0.59884 0.23170 1.00000
O24 O 0.40116 0.75918 0.73170 1.00000
O25 O 0.68930 0.12797 0.93879 1.00000
O26 O 0.87203 0.31070 0.43879 1.00000
O27 O 0.40766 0.05804 0.98636 1.00000
O28 O 0.94196 0.59234 0.48636 1.00000
O29 O 0.65235 0.92873 0.04545 1.00000
O30 O 0.07127 0.34765 0.54545 1.00000
O31 O 0.95390 0.92578 0.55753 1.00000
O32 O 0.07422 0.04610 0.05753 1.00000
O33 O 0.43143 0.45957 0.64567 1.00000
O34 O 0.54043 0.56857 0.14567 1.00000
O35 O 0.43829 0.33690 0.81633 1.00000
O36 O 0.66310 0.56171 0.31633 1.00000
O37 O 0.79952 0.83485 0.80403 1.00000
O38 O 0.16515 0.20048 0.30403 1.00000
