KNO3

Alexandria ALEX

Alex-ID: agm005279844 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

KNO3

Alex-ID

agm005279844

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

332.60

Å³

晶胞参数 a

5.4371

晶胞参数 b

7.0086

晶胞参数 c

8.7283

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KNO3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0055

eV/atom

形成能

-1.4950

eV/atom

校正后总能量

-125.6172

原始总能量

-117.1897

电子结构

间接带隙

3.1465

直接带隙

3.1465

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_459_spg62

分解产物

KNO3

计算时间

2023-05-08 08:55:05.149699

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: agm005279844).

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 agm005279844
data_agm005279844
_cell_length_a     5.43705
_cell_length_b     7.00860
_cell_length_c     8.72828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.60074
_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 0.25000 0.78166 0.90708 1.00000
  K2 K 0.75000 0.21834 0.09292 1.00000
  K3 K 0.75000 0.28166 0.59292 1.00000
  K4 K 0.25000 0.71834 0.40708 1.00000
  N1 N 0.25000 0.31897 0.88494 1.00000
  N2 N 0.75000 0.68103 0.11506 1.00000
  N3 N 0.75000 0.81897 0.61506 1.00000
  N4 N 0.25000 0.18103 0.38494 1.00000
  O1 O 0.54769 0.89368 0.65568 1.00000
  O2 O 0.04769 0.10632 0.34432 1.00000
  O3 O 0.45231 0.39368 0.84432 1.00000
  O4 O 0.95231 0.60632 0.15568 1.00000
  O5 O 0.25000 0.32841 0.46997 1.00000
  O6 O 0.75000 0.67159 0.53003 1.00000
  O7 O 0.75000 0.82841 0.03003 1.00000
  O8 O 0.25000 0.17159 0.96997 1.00000
  O9 O 0.45231 0.10632 0.34432 1.00000
  O10 O 0.95231 0.89368 0.65568 1.00000
  O11 O 0.54769 0.60632 0.15568 1.00000
  O12 O 0.04769 0.39368 0.84432 1.00000

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