KSNO4

Alexandria ALEX

Alex-ID: agm005232580 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

KSNO4

Alex-ID

agm005232580

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

517.01

Å³

晶胞参数 a

5.6731

晶胞参数 b

7.3534

晶胞参数 c

12.3934

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

KSNO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.2482

eV/atom

形成能

-1.6084

eV/atom

校正后总能量

-177.0958

原始总能量

-163.2054

电子结构

间接带隙

0.8561

直接带隙

0.8692

费米能级态密度

-0.6586

总磁矩

0.0006

μB

其他信息

原型 ID

ABCD4_1027_spg19

分解产物

K2S2O7 N2O

计算时间

2023-05-11 21:05:09.962754

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: agm005232580).

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 agm005232580
data_agm005232580
_cell_length_a     5.67312
_cell_length_b     7.35340
_cell_length_c     12.39336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.00997
_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 0.98389 0.80545 0.84527 1.00000
  K2 K 0.48389 0.69455 0.15473 1.00000
  K3 K 0.01611 0.30545 0.65473 1.00000
  K4 K 0.51611 0.19455 0.34527 1.00000
  S1 S 0.47444 0.99672 0.64854 1.00000
  S2 S 0.97444 0.50328 0.35146 1.00000
  S3 S 0.52556 0.49672 0.85146 1.00000
  S4 S 0.02556 0.00328 0.14854 1.00000
  N1 N 0.40871 0.76314 0.58086 1.00000
  N2 N 0.90871 0.73686 0.41914 1.00000
  N3 N 0.59129 0.26314 0.91914 1.00000
  N4 N 0.09129 0.23686 0.08086 1.00000
  O1 O 0.23862 0.69208 0.61872 1.00000
  O2 O 0.73862 0.80792 0.38128 1.00000
  O3 O 0.76138 0.19208 0.88128 1.00000
  O4 O 0.26138 0.30792 0.11872 1.00000
  O5 O 0.31150 0.01590 0.74025 1.00000
  O6 O 0.81150 0.48410 0.25975 1.00000
  O7 O 0.68850 0.51590 0.75975 1.00000
  O8 O 0.18850 0.98410 0.24025 1.00000
  O9 O 0.72541 0.98686 0.67756 1.00000
  O10 O 0.22541 0.51314 0.32244 1.00000
  O11 O 0.27459 0.48686 0.82244 1.00000
  O12 O 0.77459 0.01314 0.17756 1.00000
  O13 O 0.42350 0.12339 0.55913 1.00000
  O14 O 0.92350 0.37661 0.44087 1.00000
  O15 O 0.57650 0.62339 0.94087 1.00000
  O16 O 0.07650 0.87661 0.05913 1.00000

获取直接链接