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Cs4I3O2

Alexandria ALEX

Alex-ID: agm005648717 · 空间群: C2/c (#15)

基础信息

化学式
Cs4I3O2
Alex-ID
agm005648717
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
911.45
ų
晶胞参数 a
10.4014
Å
晶胞参数 b
9.6765
Å
晶胞参数 c
10.3007
Å
α 角
118.02
°
β 角
94.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4I3O2
Cs
8.00 · 44.4%
I
6.00 · 33.3%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0842
eV/atom
形成能
-1.4428
eV/atom
校正后总能量
-61.9552
eV
原始总能量
-59.1460
eV

电子结构

间接带隙
0.5085
eV
直接带隙
0.5085
eV
费米能级态密度
0.8946
总磁矩
2.0038
μB

其他信息

原型 ID

A2B3C4_350_spg15

分解产物

Cs5IO6 Cs3IO5 CsI

计算时间

2023-06-27 23:43:59.479042

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: agm005648717).

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 agm005648717
data_agm005648717
_cell_length_a     10.40136
_cell_length_b     9.67653
_cell_length_c     10.30066
_cell_angle_alpha  118.01514
_cell_angle_beta   94.61922
_cell_angle_gamma  90.00001
_cell_volume       911.45239
_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 0.46222 0.71844 0.88556 1.00000
  Cs2 Cs 0.03778 0.83287 0.11444 1.00000
  Cs3 Cs 0.53778 0.28156 0.11444 1.00000
  Cs4 Cs 0.96222 0.16713 0.88556 1.00000
  Cs5 Cs 0.83690 0.71521 0.44015 1.00000
  Cs6 Cs 0.66310 0.27506 0.55985 1.00000
  Cs7 Cs 0.16310 0.28479 0.55985 1.00000
  Cs8 Cs 0.33690 0.72494 0.44015 1.00000
  I1 I 0.11092 0.74673 0.72821 1.00000
  I2 I 0.38908 0.01852 0.27179 1.00000
  I3 I 0.88908 0.25327 0.27179 1.00000
  I4 I 0.61092 0.98148 0.72821 1.00000
  I5 I 0.75000 0.53843 0.00000 1.00000
  I6 I 0.25000 0.46157 1.00000 1.00000
  O1 O 0.53515 0.48934 0.44393 1.00000
  O2 O 0.96485 0.04541 0.55607 1.00000
  O3 O 0.46485 0.51066 0.55607 1.00000
  O4 O 0.03515 0.95459 0.44393 1.00000
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