K2ZnH32(SO12)2

Alexandria ALEX

Alex-ID: agm006288807 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2ZnH32(SO12)2

Alex-ID

agm006288807

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

612.95

Å³

晶胞参数 a

6.7041

晶胞参数 b

6.6986

晶胞参数 c

15.1467

α 角

98.61

β 角

88.33

γ 角

114.22

组成

元素组成（原子分数）

组成信息

化学式

K2ZnH32(SO12)2

2.00 · 3.3%

1.00 · 1.6%

32.00 · 52.5%

2.00 · 3.3%

24.00 · 39.3%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-1.5359

eV/atom

校正后总能量

-328.0932

原始总能量

-309.9113

电子结构

间接带隙

4.9361

直接带隙

4.9926

费米能级态密度

0.0000

总磁矩

0.1865

μB

其他信息

原型 ID

AB2C2D24E32_0_spg2

分解产物

K2Zn(SO4)2 H2O

计算时间

2024-11-10 00:25:06.954121

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: agm006288807).

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 agm006288807
data_agm006288807
_cell_length_a     6.70412
_cell_length_b     6.69856
_cell_length_c     15.14669
_cell_angle_alpha  98.61087
_cell_angle_beta   88.33114
_cell_angle_gamma  114.21918
_cell_volume       612.95122
_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 0.04280 0.24299 0.94316 1.00000
  K2 K 0.95720 0.75701 0.05684 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.61367 0.27786 0.06418 1.00000
  H2 H 0.38633 0.72214 0.93582 1.00000
  H3 H 0.00783 0.38123 0.75105 1.00000
  H4 H 0.99217 0.61877 0.24895 1.00000
  H5 H 0.39612 0.21258 0.42599 1.00000
  H6 H 0.60388 0.78742 0.57401 1.00000
  H7 H 0.99604 0.23672 0.16609 1.00000
  H8 H 0.00396 0.76328 0.83391 1.00000
  H9 H 0.15385 0.42694 0.58448 1.00000
  H10 H 0.84615 0.57306 0.41552 1.00000
  H11 H 0.45607 0.40867 0.84204 1.00000
  H12 H 0.54393 0.59133 0.15796 1.00000
  H13 H 0.58971 0.29704 0.96141 1.00000
  H14 H 0.41029 0.70296 0.03859 1.00000
  H15 H 0.08991 0.85745 0.65881 1.00000
  H16 H 0.91009 0.14255 0.34119 1.00000
  H17 H 0.57127 0.42309 0.64118 1.00000
  H18 H 0.42873 0.57691 0.35882 1.00000
  H19 H 0.56088 0.18684 0.65300 1.00000
  H20 H 0.43912 0.81316 0.34700 1.00000
  H21 H 0.89289 0.33583 0.57503 1.00000
  H22 H 0.10711 0.66417 0.42497 1.00000
  H23 H 0.04327 0.07427 0.68380 1.00000
  H24 H 0.95673 0.92573 0.31620 1.00000
  H25 H 0.44996 0.16705 0.82065 1.00000
  H26 H 0.55004 0.83295 0.17935 1.00000
  H27 H 0.44035 0.18541 0.52561 1.00000
  H28 H 0.55965 0.81459 0.47439 1.00000
  H29 H 0.79983 0.15163 0.75336 1.00000
  H30 H 0.20017 0.84837 0.24664 1.00000
  H31 H 0.23161 0.24317 0.15103 1.00000
  H32 H 0.76839 0.75683 0.84897 1.00000
  S1 S 0.40112 0.74282 0.73759 1.00000
  S2 S 0.59888 0.25718 0.26241 1.00000
  O1 O 0.15971 0.67852 0.74178 1.00000
  O2 O 0.84029 0.32148 0.25822 1.00000
  O3 O 0.44642 0.62248 0.65326 1.00000
  O4 O 0.55358 0.37752 0.34674 1.00000
  O5 O 0.51502 0.98782 0.73806 1.00000
  O6 O 0.48498 0.01218 0.26194 1.00000
  O7 O 0.48193 0.68271 0.81631 1.00000
  O8 O 0.51807 0.31729 0.18369 1.00000
  O9 O 0.02424 0.32326 0.54777 1.00000
  O10 O 0.97576 0.67674 0.45223 1.00000
  O11 O 0.08191 0.98121 0.63409 1.00000
  O12 O 0.91809 0.01879 0.36591 1.00000
  O13 O 0.33244 0.12216 0.47399 1.00000
  O14 O 0.66756 0.87784 0.52601 1.00000
  O15 O 0.43274 0.27579 0.86881 1.00000
  O16 O 0.56726 0.72421 0.13119 1.00000
  O17 O 0.69483 0.31039 0.00938 1.00000
  O18 O 0.30517 0.68961 0.99062 1.00000
  O19 O 0.08966 0.20269 0.12033 1.00000
  O20 O 0.91034 0.79731 0.87967 1.00000
  O21 O 0.96046 0.22808 0.76363 1.00000
  O22 O 0.03954 0.77192 0.23637 1.00000
  O23 O 0.62159 0.30694 0.61643 1.00000
  O24 O 0.37841 0.69306 0.38357 1.00000

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