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KH5S2O9

Alexandria ALEX

Alex-ID: agm005281295 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
KH5S2O9
Alex-ID
agm005281295
元素数
4
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
849.49
ų
晶胞参数 a
13.6610
Å
晶胞参数 b
7.5311
Å
晶胞参数 c
8.6556
Å
α 角
72.54
°
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
KH5S2O9
K
4.00 · 5.9%
H
20.00 · 29.4%
S
8.00 · 11.8%
O
36.00 · 52.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8089
eV/atom
校正后总能量
-403.7239
eV
原始总能量
-373.1338
eV

电子结构

间接带隙
5.5512
eV
直接带隙
5.5512
eV
费米能级态密度
0.0000
总磁矩
0.2779
μB

其他信息

原型 ID

AB2C5D9_5_spg14

分解产物

KH5S2O9

计算时间

2023-03-23 02:41:55.136865

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: agm005281295).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005281295
data_agm005281295
_cell_length_a     13.66098
_cell_length_b     7.53113
_cell_length_c     8.65559
_cell_angle_alpha  72.54228
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       849.49258
_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 0.46887 0.90385 0.77883 1.00000
  K2 K 0.96887 0.09615 0.72117 1.00000
  K3 K 0.53113 0.09615 0.22117 1.00000
  K4 K 0.03113 0.90385 0.27883 1.00000
  H1 H 0.43108 0.37934 0.51321 1.00000
  H2 H 0.93108 0.62066 0.98679 1.00000
  H3 H 0.56892 0.62066 0.48679 1.00000
  H4 H 0.06892 0.37934 0.01321 1.00000
  H5 H 0.72526 0.85420 0.95879 1.00000
  H6 H 0.22526 0.14580 0.54121 1.00000
  H7 H 0.27474 0.14580 0.04121 1.00000
  H8 H 0.77474 0.85420 0.45879 1.00000
  H9 H 0.79707 0.44892 0.79681 1.00000
  H10 H 0.29707 0.55108 0.70319 1.00000
  H11 H 0.20293 0.55108 0.20319 1.00000
  H12 H 0.70293 0.44892 0.29681 1.00000
  H13 H 0.67215 0.45282 0.77861 1.00000
  H14 H 0.17215 0.54718 0.72139 1.00000
  H15 H 0.32785 0.54718 0.22139 1.00000
  H16 H 0.82785 0.45282 0.27861 1.00000
  H17 H 0.72694 0.30383 0.94605 1.00000
  H18 H 0.22694 0.69617 0.55395 1.00000
  H19 H 0.27306 0.69617 0.05395 1.00000
  H20 H 0.77306 0.30383 0.44605 1.00000
  S1 S 0.47802 0.39999 0.75001 1.00000
  S2 S 0.97802 0.60001 0.74999 1.00000
  S3 S 0.52198 0.60001 0.24999 1.00000
  S4 S 0.02198 0.39999 0.25001 1.00000
  S5 S 0.79753 0.98914 0.11476 1.00000
  S6 S 0.29753 0.01086 0.38524 1.00000
  S7 S 0.20247 0.01086 0.88524 1.00000
  S8 S 0.70247 0.98914 0.61476 1.00000
  O1 O 0.49710 0.25181 0.89757 1.00000
  O2 O 0.99710 0.74819 0.60243 1.00000
  O3 O 0.50290 0.74819 0.10243 1.00000
  O4 O 0.00290 0.25181 0.39757 1.00000
  O5 O 0.57037 0.49441 0.67345 1.00000
  O6 O 0.07037 0.50559 0.82655 1.00000
  O7 O 0.42963 0.50559 0.32655 1.00000
  O8 O 0.92963 0.49441 0.17345 1.00000
  O9 O 0.40613 0.54025 0.76385 1.00000
  O10 O 0.90613 0.45975 0.73615 1.00000
  O11 O 0.59387 0.45975 0.23615 1.00000
  O12 O 0.09387 0.54025 0.26385 1.00000
  O13 O 0.43429 0.29721 0.63071 1.00000
  O14 O 0.93429 0.70279 0.86929 1.00000
  O15 O 0.56571 0.70279 0.36929 1.00000
  O16 O 0.06571 0.29721 0.13071 1.00000
  O17 O 0.82516 0.91358 0.28589 1.00000
  O18 O 0.32516 0.08642 0.21411 1.00000
  O19 O 0.17484 0.08642 0.71411 1.00000
  O20 O 0.67484 0.91358 0.78589 1.00000
  O21 O 0.88211 0.05474 0.01094 1.00000
  O22 O 0.38211 0.94526 0.48906 1.00000
  O23 O 0.11789 0.94526 0.98906 1.00000
  O24 O 0.61789 0.05474 0.51094 1.00000
  O25 O 0.71996 0.13394 0.08906 1.00000
  O26 O 0.21996 0.86606 0.41094 1.00000
  O27 O 0.28004 0.86606 0.91094 1.00000
  O28 O 0.78004 0.13394 0.58906 1.00000
  O29 O 0.75085 0.81669 0.07454 1.00000
  O30 O 0.25085 0.18331 0.42546 1.00000
  O31 O 0.24915 0.18331 0.92546 1.00000
  O32 O 0.74915 0.81669 0.57454 1.00000
  O33 O 0.73066 0.43058 0.85417 1.00000
  O34 O 0.23066 0.56942 0.64583 1.00000
  O35 O 0.26934 0.56942 0.14583 1.00000
  O36 O 0.76934 0.43058 0.35417 1.00000
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