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Cs2Zn3H2I8O

Alexandria ALEX

Alex-ID: agm006290652 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Cs2Zn3H2I8O
Alex-ID
agm006290652
元素数
5
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
630.10
ų
晶胞参数 a
11.5055
Å
晶胞参数 b
11.5055
Å
晶胞参数 c
7.9333
Å
α 角
85.32
°
β 角
94.68
°
γ 角
38.28
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Zn3H2I8O
Cs
2.00 · 12.5%
Zn
3.00 · 18.8%
H
2.00 · 12.5%
I
8.00 · 50.0%
O
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.9888
eV/atom
校正后总能量
-45.2067
eV
原始总能量
-44.5044
eV

电子结构

间接带隙
2.6862
eV
直接带隙
2.6862
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D3E8_15_spg8

分解产物

Cs2ZnI4 ZnI2 H2O

计算时间

2025-02-05 09:33:46

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: agm006290652).

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 agm006290652
data_agm006290652
_cell_length_a     11.50546
_cell_length_b     11.50546
_cell_length_c     7.93327
_cell_angle_alpha  85.31582
_cell_angle_beta   94.68418
_cell_angle_gamma  38.28075
_cell_volume       630.09535
_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
  Cs1 Cs 0.68987 0.55500 0.71602 1.00000
  Cs2 Cs 0.44500 0.31013 0.71602 1.00000
  Zn1 Zn 0.13204 0.25804 0.33070 1.00000
  Zn2 Zn 0.74196 0.86796 0.33070 1.00000
  Zn3 Zn 0.84484 0.15516 0.26283 1.00000
  H1 H 0.25776 0.74224 0.52947 1.00000
  H2 H 0.39039 0.60961 0.40637 1.00000
  I1 I 0.92425 0.07575 0.59938 1.00000
  I2 I 0.77359 0.63376 0.20706 1.00000
  I3 I 0.36624 0.22641 0.20706 1.00000
  I4 I 0.24413 0.14046 0.66332 1.00000
  I5 I 0.85954 0.75587 0.66332 1.00000
  I6 I 0.11656 0.07959 0.15691 1.00000
  I7 I 0.92041 0.88344 0.15691 1.00000
  I8 I 0.50534 0.49466 0.09110 1.00000
  O1 O 0.38814 0.61186 0.52957 1.00000
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