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Cu2Br6Cl

Alexandria ALEX

Alex-ID: agm003499485 · 空间群: C2/c (#15)

基础信息

化学式
Cu2Br6Cl
Alex-ID
agm003499485
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
534.59
ų
晶胞参数 a
7.3423
Å
晶胞参数 b
8.6575
Å
晶胞参数 c
8.6575
Å
α 角
81.32
°
β 角
98.08
°
γ 角
98.08
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2Br6Cl
Cu
4.00 · 22.2%
Br
12.00 · 66.7%
Cl
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1931
eV/atom
形成能
-0.0856
eV/atom
校正后总能量
-40.7633
eV
原始总能量
-40.7633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.8918
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1009_spg15

分解产物

CuBr2 Br CuCl2

计算时间

2022-02-24 04:27:34.656906

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: agm003499485).

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 agm003499485
data_agm003499485
_cell_length_a     7.34230
_cell_length_b     8.65751
_cell_length_c     8.65751
_cell_angle_alpha  81.31607
_cell_angle_beta   98.08241
_cell_angle_gamma  98.08241
_cell_volume       534.59050
_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 0.21219 0.62355 0.76201 1.00000
  Cu2 Cu 0.28781 0.23799 0.37645 1.00000
  Cu3 Cu 0.78781 0.37645 0.23799 1.00000
  Cu4 Cu 0.71219 0.76201 0.62355 1.00000
  Br1 Br 0.38331 0.68243 0.54127 1.00000
  Br2 Br 0.11669 0.45873 0.31757 1.00000
  Br3 Br 0.61669 0.31757 0.45873 1.00000
  Br4 Br 0.88331 0.54127 0.68243 1.00000
  Br5 Br 0.86101 0.91510 0.39924 1.00000
  Br6 Br 0.63899 0.60076 0.08490 1.00000
  Br7 Br 0.13899 0.08490 0.60076 1.00000
  Br8 Br 0.36101 0.39924 0.91510 1.00000
  Br9 Br 0.17369 0.77262 0.95377 1.00000
  Br10 Br 0.32631 0.04623 0.22738 1.00000
  Br11 Br 0.82631 0.22738 0.04623 1.00000
  Br12 Br 0.67369 0.95377 0.77262 1.00000
  Cl1 Cl 0.25000 0.09986 0.90014 1.00000
  Cl2 Cl 0.75000 0.90014 0.09986 1.00000
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