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Cu2I6Cl

Alexandria ALEX

Alex-ID: agm005652379 · 空间群: C2/c (#15)

基础信息

化学式
Cu2I6Cl
Alex-ID
agm005652379
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
781.15
ų
晶胞参数 a
9.7655
Å
晶胞参数 b
9.7655
Å
晶胞参数 c
14.4333
Å
α 角
119.92
°
β 角
119.92
°
γ 角
104.09
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2I6Cl
Cu
4.00 · 22.2%
I
12.00 · 66.7%
Cl
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0933
eV/atom
形成能
-0.1162
eV/atom
校正后总能量
-39.8407
eV
原始总能量
-39.8407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
10.1420
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2151_spg15

分解产物

Cu3Cl4 Cu3I4 I

计算时间

2023-07-07 03:08:46.094871

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: agm005652379).

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 agm005652379
data_agm005652379
_cell_length_a     9.76553
_cell_length_b     9.76553
_cell_length_c     14.43332
_cell_angle_alpha  119.91895
_cell_angle_beta   119.91892
_cell_angle_gamma  104.08879
_cell_volume       781.15457
_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
  Cu1 Cu 0.37569 0.27910 0.16205 1.00000
  Cu2 Cu 0.72090 0.62431 0.33795 1.00000
  Cu3 Cu 0.62431 0.72090 0.83795 1.00000
  Cu4 Cu 0.27910 0.37569 0.66205 1.00000
  I1 I 0.27662 0.50034 0.53645 1.00000
  I2 I 0.49966 0.72338 0.96355 1.00000
  I3 I 0.72338 0.49966 0.46355 1.00000
  I4 I 0.50034 0.27662 0.03645 1.00000
  I5 I 0.84000 0.60450 0.88541 1.00000
  I6 I 0.39550 0.16000 0.61459 1.00000
  I7 I 0.16000 0.39550 0.11459 1.00000
  I8 I 0.60450 0.84000 0.38541 1.00000
  I9 I 0.29227 0.02352 0.17131 1.00000
  I10 I 0.97648 0.70773 0.32869 1.00000
  I11 I 0.70773 0.97648 0.82869 1.00000
  I12 I 0.02352 0.29227 0.67131 1.00000
  Cl1 Cl 0.88429 0.11571 0.25000 1.00000
  Cl2 Cl 0.11571 0.88429 0.75000 1.00000
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