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IClO2

Alexandria ALEX

Alex-ID: agm005709055 · 空间群: Pnna (#52)

基础信息

化学式
IClO2
Alex-ID
agm005709055
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
435.60
ų
晶胞参数 a
5.2378
Å
晶胞参数 b
7.7757
Å
晶胞参数 c
10.6955
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
IClO2
I
4.00 · 25.0%
Cl
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
-0.6292
eV/atom
校正后总能量
-60.9487
eV
原始总能量
-55.3304
eV

电子结构

间接带隙
1.3827
eV
直接带隙
1.3827
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7849_spg52

分解产物

Cl2O ICl3 I2O5

计算时间

2023-07-15 12:56:22.420784

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: agm005709055).

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 agm005709055
data_agm005709055
_cell_length_a     5.23779
_cell_length_b     7.77572
_cell_length_c     10.69547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.60032
_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
  I1 I 0.25000 0.50000 0.41912 1.00000
  I2 I 0.75000 0.50000 0.58088 1.00000
  I3 I 0.25000 0.00000 0.08088 1.00000
  I4 I 0.75000 0.00000 0.91912 1.00000
  Cl1 Cl 0.89621 0.25000 0.75000 1.00000
  Cl2 Cl 0.10379 0.75000 0.25000 1.00000
  Cl3 Cl 0.60379 0.75000 0.75000 1.00000
  Cl4 Cl 0.39621 0.25000 0.25000 1.00000
  O1 O 0.58063 0.85960 0.04625 1.00000
  O2 O 0.41937 0.14040 0.95375 1.00000
  O3 O 0.91937 0.35960 0.45375 1.00000
  O4 O 0.08063 0.64040 0.54625 1.00000
  O5 O 0.08063 0.85960 0.95375 1.00000
  O6 O 0.91937 0.14040 0.04625 1.00000
  O7 O 0.41937 0.35960 0.54625 1.00000
  O8 O 0.58063 0.64040 0.45375 1.00000
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