K2ZnH4(SO5)2

Alexandria ALEX

Alex-ID: agm006303576 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2ZnH4(SO5)2

Alex-ID

agm006303576

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

234.43

Å³

晶胞参数 a

5.4056

晶胞参数 b

6.6479

晶胞参数 c

7.8843

α 角

61.62

β 角

71.56

γ 角

74.94

组成

元素组成（原子分数）

组成信息

化学式

K2ZnH4(SO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0093

eV/atom

形成能

-1.9461

eV/atom

校正后总能量

-111.2547

原始总能量

-102.9048

电子结构

间接带隙

4.5798

直接带隙

4.6013

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E10_8_spg2

分解产物

K2Zn(SO4)2 H2O

计算时间

2024-12-05 06:49:50

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: agm006303576).

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 agm006303576
data_agm006303576
_cell_length_a     5.40559
_cell_length_b     6.64789
_cell_length_c     7.88432
_cell_angle_alpha  61.61659
_cell_angle_beta   71.55644
_cell_angle_gamma  74.94362
_cell_volume       234.42595
_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 0.27153 0.57936 0.73644 1.00000
  K2 K 0.72847 0.42064 0.26356 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85743 0.25777 0.68851 1.00000
  H2 H 0.14257 0.74223 0.31149 1.00000
  H3 H 0.16089 0.22058 0.61408 1.00000
  H4 H 0.83911 0.77942 0.38592 1.00000
  S1 S 0.63301 0.90693 0.77909 1.00000
  S2 S 0.36699 0.09307 0.22091 1.00000
  O1 O 0.37177 0.82996 0.90751 1.00000
  O2 O 0.62823 0.17004 0.09249 1.00000
  O3 O 0.82724 0.81831 0.90886 1.00000
  O4 O 0.17276 0.18169 0.09114 1.00000
  O5 O 0.60677 0.16456 0.67604 1.00000
  O6 O 0.39323 0.83544 0.32396 1.00000
  O7 O 0.72672 0.80238 0.63768 1.00000
  O8 O 0.27328 0.19762 0.36232 1.00000
  O9 O 0.02560 0.26798 0.71089 1.00000
  O10 O 0.97440 0.73202 0.28911 1.00000

获取直接链接