K2YH8N5O19
Alexandria ALEXAlex-ID: agm006304518 · 空间群: Cc (#9)
基础信息
化学式
K2YH8N5O19
Alex-ID
agm006304518
元素数
5
位点数
70
空间群
Cc (#9)
晶系
monoclinic
体积
859.64
ų
晶胞参数 a
7.1667
Å
晶胞参数 b
7.1667
Å
晶胞参数 c
17.5890
Å
α 角
80.10
°
β 角
99.90
°
γ 角
102.72
°
组成
元素组成（原子分数）
组成信息
化学式
K2YH8N5O19
K
4.00 · 5.7%
Y
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
0.0093
eV/atom
形成能
-1.4694
eV/atom
校正后总能量
-439.9637
eV
原始总能量
-413.2766
eV
电子结构
间接带隙
3.2151
eV
直接带隙
3.2185
eV
费米能级态密度
0.0000
总磁矩
0.1708
μB
其他信息
原型 ID
AB2C5D8E19_0_spg9
分解产物
K2YH4N5O17 YH12(NO5)3 KNO3
计算时间
2025-02-07 07:30:46
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: agm006304518).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006304518
data_agm006304518
_cell_length_a 7.16672
_cell_length_b 7.16672
_cell_length_c 17.58901
_cell_angle_alpha 80.10302
_cell_angle_beta 99.89698
_cell_angle_gamma 102.71716
_cell_volume 859.64103
_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 0.87045 0.93577 0.37193 1.00000
K2 K 0.06423 0.12955 0.87193 1.00000
K3 K 0.44897 0.34137 0.41989 1.00000
K4 K 0.65863 0.55103 0.91989 1.00000
Y1 Y 0.22278 0.72233 0.60138 1.00000
Y2 Y 0.27767 0.77722 0.10138 1.00000
H1 H 0.85261 0.87774 0.57610 1.00000
H2 H 0.12226 0.14739 0.07610 1.00000
H3 H 0.01381 0.04896 0.54303 1.00000
H4 H 0.95104 0.98619 0.04303 1.00000
H5 H 0.36051 0.34736 0.62534 1.00000
H6 H 0.65264 0.63949 0.12534 1.00000
H7 H 0.54830 0.50106 0.65168 1.00000
H8 H 0.49894 0.45170 0.15168 1.00000
H9 H 0.48676 0.23549 0.82347 1.00000
H10 H 0.76451 0.51324 0.32347 1.00000
H11 H 0.39436 0.38149 0.75983 1.00000
H12 H 0.61851 0.60564 0.25983 1.00000
H13 H 0.88500 0.82066 0.76751 1.00000
H14 H 0.17934 0.11500 0.26751 1.00000
H15 H 0.67132 0.83142 0.77207 1.00000
H16 H 0.16858 0.32868 0.27207 1.00000
N1 N 0.54450 0.05902 0.59928 1.00000
N2 N 0.94098 0.45550 0.09928 1.00000
N3 N 0.55311 0.12038 0.19631 1.00000
N4 N 0.87962 0.44689 0.69631 1.00000
N5 N 0.17148 0.60955 0.95102 1.00000
N6 N 0.39045 0.82852 0.45102 1.00000
N7 N 0.16520 0.72316 0.26098 1.00000
N8 N 0.27684 0.83480 0.76098 1.00000
N9 N 0.61353 0.01921 0.98797 1.00000
N10 N 0.98079 0.38647 0.48797 1.00000
O1 O 0.66530 0.20568 0.58219 1.00000
O2 O 0.79432 0.33470 0.08219 1.00000
O3 O 0.11168 0.42428 0.10129 1.00000
O4 O 0.57572 0.88832 0.60129 1.00000
O5 O 0.93140 0.62287 0.11384 1.00000
O6 O 0.37713 0.06860 0.61384 1.00000
O7 O 0.67993 0.18896 0.24746 1.00000
O8 O 0.81104 0.32007 0.74746 1.00000
O9 O 0.54324 0.94765 0.18282 1.00000
O10 O 0.05235 0.45676 0.68282 1.00000
O11 O 0.43102 0.21593 0.15642 1.00000
O12 O 0.78407 0.56898 0.65642 1.00000
O13 O 0.09710 0.51250 0.89769 1.00000
O14 O 0.48750 0.90290 0.39769 1.00000
O15 O 0.07554 0.71714 0.97422 1.00000
O16 O 0.28286 0.92446 0.47422 1.00000
O17 O 0.34103 0.60727 0.98697 1.00000
O18 O 0.39273 0.65897 0.48697 1.00000
O19 O 0.10521 0.68751 0.32491 1.00000
O20 O 0.31249 0.89479 0.82491 1.00000
O21 O 0.15819 0.88224 0.21564 1.00000
O22 O 0.11776 0.84181 0.71564 1.00000
O23 O 0.23723 0.60023 0.23566 1.00000
O24 O 0.39977 0.76277 0.73566 1.00000
O25 O 0.68216 0.14430 0.93559 1.00000
O26 O 0.85570 0.31784 0.43559 1.00000
O27 O 0.44528 0.01591 0.00419 1.00000
O28 O 0.98409 0.55472 0.50419 1.00000
O29 O 0.70899 0.89412 0.02558 1.00000
O30 O 0.10588 0.29101 0.52558 1.00000
O31 O 0.96986 0.90537 0.55103 1.00000
O32 O 0.09463 0.03014 0.05103 1.00000
O33 O 0.40335 0.46784 0.64851 1.00000
O34 O 0.53216 0.59665 0.14851 1.00000
O35 O 0.40755 0.33357 0.81603 1.00000
O36 O 0.66643 0.59245 0.31603 1.00000
O37 O 0.79899 0.83326 0.80332 1.00000
O38 O 0.16674 0.20101 0.30332 1.00000
