K(NO3)3

Alexandria ALEX

Alex-ID: agm006013701 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

K(NO3)3

Alex-ID

agm006013701

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

428.73

Å³

晶胞参数 a

7.9724

晶胞参数 b

7.9724

晶胞参数 c

7.2238

α 角

90.00

β 角

90.00

γ 角

110.97

组成

元素组成（原子分数）

组成信息

化学式

K(NO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.2520

eV/atom

形成能

-0.7688

eV/atom

校正后总能量

-159.1545

原始总能量

-146.5133

电子结构

间接带隙

0.3645

直接带隙

0.3798

费米能级态密度

1.4191

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C9_365_spg20

分解产物

KNO3 KO12 NO2

计算时间

2023-08-10 06:50:17.780629

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: agm006013701).

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 agm006013701
data_agm006013701
_cell_length_a     7.97240
_cell_length_b     7.97238
_cell_length_c     7.22377
_cell_angle_alpha  90.00010
_cell_angle_beta   89.99989
_cell_angle_gamma  110.96769
_cell_volume       428.73257
_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 0.67527 0.67527 0.00000 1.00000
  K2 K 0.32473 0.32473 0.50000 1.00000
  N1 N 0.19603 0.77690 0.07421 1.00000
  N2 N 0.80397 0.22310 0.57421 1.00000
  N3 N 0.77690 0.19603 0.92579 1.00000
  N4 N 0.22310 0.80397 0.42579 1.00000
  N5 N 0.28873 0.28873 0.00000 1.00000
  N6 N 0.71127 0.71127 0.50000 1.00000
  O1 O 0.26707 0.14844 0.88548 1.00000
  O2 O 0.73293 0.85156 0.38548 1.00000
  O3 O 0.14844 0.26707 0.11452 1.00000
  O4 O 0.85156 0.73293 0.61452 1.00000
  O5 O 0.31825 0.42483 0.87607 1.00000
  O6 O 0.68175 0.57517 0.37607 1.00000
  O7 O 0.42483 0.31825 0.12393 1.00000
  O8 O 0.57517 0.68175 0.62393 1.00000
  O9 O 0.22658 0.65441 0.42929 1.00000
  O10 O 0.77342 0.34559 0.92929 1.00000
  O11 O 0.65441 0.22658 0.57071 1.00000
  O12 O 0.34559 0.77342 0.07071 1.00000
  O13 O 0.26065 0.92403 0.53727 1.00000
  O14 O 0.73935 0.07597 0.03727 1.00000
  O15 O 0.92403 0.26065 0.46273 1.00000
  O16 O 0.07597 0.73935 0.96273 1.00000
  O17 O 0.14509 0.85491 0.25000 1.00000
  O18 O 0.85491 0.14509 0.75000 1.00000

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