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Cs3H2I

Alexandria ALEX

Alex-ID: agm005754523 · 空间群: C2/c (#15)

基础信息

化学式
Cs3H2I
Alex-ID
agm005754523
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
530.01
ų
晶胞参数 a
7.7052
Å
晶胞参数 b
8.5979
Å
晶胞参数 c
9.4558
Å
α 角
106.86
°
β 角
90.00
°
γ 角
116.56
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3H2I
Cs
6.00 · 50.0%
H
4.00 · 33.3%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0462
eV/atom
形成能
-0.6223
eV/atom
校正后总能量
-28.6650
eV
原始总能量
-28.6650
eV

电子结构

间接带隙
3.0014
eV
直接带隙
3.0014
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_7_spg15

分解产物

CsH CsI

计算时间

2023-07-10 18:05:25.597284

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: agm005754523).

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 agm005754523
data_agm005754523
_cell_length_a     7.70522
_cell_length_b     8.59787
_cell_length_c     9.45576
_cell_angle_alpha  106.86466
_cell_angle_beta   89.99962
_cell_angle_gamma  116.56489
_cell_volume       530.00566
_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 0.48450 0.99983 0.74986 1.00000
  Cs2 Cs 0.51550 0.00017 0.25014 1.00000
  Cs3 Cs 0.85527 0.59835 0.89125 1.00000
  Cs4 Cs 0.25687 0.40148 0.60915 1.00000
  Cs5 Cs 0.74313 0.59852 0.39085 1.00000
  Cs6 Cs 0.14473 0.40165 0.10875 1.00000
  H1 H 0.38167 0.67254 0.42023 1.00000
  H2 H 0.29044 0.67245 0.92007 1.00000
  H3 H 0.70956 0.32755 0.07993 1.00000
  H4 H 0.61833 0.32746 0.57977 1.00000
  I1 I 0.01747 0.00052 0.25011 1.00000
  I2 I 0.98253 0.99948 0.74989 1.00000
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