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ICl

Alexandria ALEX

Alex-ID: agm004447653 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
ICl
Alex-ID
agm004447653
元素数
2
位点数
12
空间群
P6_3/m (#176)
晶系
hexagonal
体积
550.64
ų
晶胞参数 a
11.8792
Å
晶胞参数 b
11.8792
Å
晶胞参数 c
4.5057
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
ICl
I
6.00 · 50.0%
Cl
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1687
eV/atom
形成能
-0.2681
eV/atom
校正后总能量
-20.0413
eV
原始总能量
-20.0413
eV

电子结构

间接带隙
1.2647
eV
直接带隙
1.2647
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2182_spg176

分解产物

ICl

计算时间

2022-05-29 18:36:14.879006

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: agm004447653).

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 agm004447653
data_agm004447653
_cell_length_a     11.87917
_cell_length_b     11.87917
_cell_length_c     4.50570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       550.63706
_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 0.85353 0.16611 0.25000 1.00000
  I2 I 0.68742 0.85353 0.75000 1.00000
  I3 I 0.83389 0.68742 0.25000 1.00000
  I4 I 0.14647 0.83389 0.75000 1.00000
  I5 I 0.31258 0.14647 0.25000 1.00000
  I6 I 0.16611 0.31258 0.75000 1.00000
  Cl1 Cl 0.63548 0.11630 0.25000 1.00000
  Cl2 Cl 0.51918 0.63548 0.75000 1.00000
  Cl3 Cl 0.88370 0.51918 0.25000 1.00000
  Cl4 Cl 0.36452 0.88370 0.75000 1.00000
  Cl5 Cl 0.48082 0.36452 0.25000 1.00000
  Cl6 Cl 0.11630 0.48082 0.75000 1.00000
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