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H2Cl7F2

Alexandria ALEX

Alex-ID: agm005570096 · 空间群: C2/m (#12)

基础信息

化学式
H2Cl7F2
Alex-ID
agm005570096
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
308.64
ų
晶胞参数 a
8.4844
Å
晶胞参数 b
9.2970
Å
晶胞参数 c
9.2965
Å
α 角
105.30
°
β 角
56.92
°
γ 角
56.91
°

组成

元素组成(原子分数)
组成信息
化学式
H2Cl7F2
H
2.00 · 18.2%
Cl
7.00 · 63.6%
F
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.3812
eV/atom
形成能
-0.5769
eV/atom
校正后总能量
-24.4430
eV
原始总能量
-24.4430
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
7.5769
总磁矩
0.9425
μB

其他信息

原型 ID

A2B2C7_807_spg12

分解产物

HCl2F HCl5 Cl5F

计算时间

2023-06-06 11:03:55.402229

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: agm005570096).

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 agm005570096
data_agm005570096
_cell_length_a     8.48444
_cell_length_b     9.29701
_cell_length_c     9.29649
_cell_angle_alpha  105.30373
_cell_angle_beta   56.91953
_cell_angle_gamma  56.91441
_cell_volume       308.63590
_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
  H1 H 0.50000 0.81190 0.18809 1.00000
  H2 H 0.50000 0.18810 0.81191 1.00000
  Cl1 Cl 0.20868 0.50580 0.04204 1.00000
  Cl2 Cl 0.79131 0.95796 0.49420 1.00000
  Cl3 Cl 0.79132 0.49420 0.95796 1.00000
  Cl4 Cl 0.20869 0.04204 0.50580 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.36868 0.40987 0.40987 1.00000
  Cl7 Cl 0.63132 0.59013 0.59013 1.00000
  F1 F 0.09673 0.28563 0.28563 1.00000
  F2 F 0.90327 0.71437 0.71437 1.00000
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