Cu(BCl4)2

Alexandria ALEX

Alex-ID: agm005961941 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cu(BCl4)2

Alex-ID

agm005961941

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

630.50

Å³

晶胞参数 a

8.7985

晶胞参数 b

9.5080

晶胞参数 c

9.7740

α 角

67.21

β 角

63.25

γ 角

62.44

组成

元素组成（原子分数）

组成信息

化学式

Cu(BCl4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0779

eV/atom

形成能

-1.1903

eV/atom

校正后总能量

-81.2769

原始总能量

-81.2769

电子结构

间接带隙

0.2862

直接带隙

0.2870

费米能级态密度

5.0335

总磁矩

2.0630

μB

其他信息

原型 ID

AB2C8_1270_spg15

分解产物

BCl3 CuCl2

计算时间

2023-09-24 21:15:56

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: agm005961941).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005961941
data_agm005961941
_cell_length_a     8.79853
_cell_length_b     9.50801
_cell_length_c     9.77396
_cell_angle_alpha  67.20637
_cell_angle_beta   63.24987
_cell_angle_gamma  62.43917
_cell_volume       630.49681
_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 0.96653 0.75000 0.25000 1.00000
  Cu2 Cu 0.03347 0.25000 0.75000 1.00000
  B1 B 0.85390 0.87647 0.95711 1.00000
  B2 B 0.31252 0.37647 0.45711 1.00000
  B3 B 0.68748 0.62353 0.54289 1.00000
  B4 B 0.14610 0.12353 0.04289 1.00000
  Cl1 Cl 0.45010 0.73599 0.57145 1.00000
  Cl2 Cl 0.09667 0.96274 0.22286 1.00000
  Cl3 Cl 0.71357 0.96126 0.13618 1.00000
  Cl4 Cl 0.19086 0.23022 0.49715 1.00000
  Cl5 Cl 0.28643 0.03874 0.86382 1.00000
  Cl6 Cl 0.91823 0.26978 0.00285 1.00000
  Cl7 Cl 0.80914 0.76978 0.50285 1.00000
  Cl8 Cl 0.18899 0.46126 0.63618 1.00000
  Cl9 Cl 0.08177 0.73022 0.99715 1.00000
  Cl10 Cl 0.75754 0.76401 0.92855 1.00000
  Cl11 Cl 0.71773 0.46274 0.72286 1.00000
  Cl12 Cl 0.28227 0.53726 0.27714 1.00000
  Cl13 Cl 0.24246 0.23599 0.07145 1.00000
  Cl14 Cl 0.81101 0.53874 0.36382 1.00000
  Cl15 Cl 0.54990 0.26401 0.42855 1.00000
  Cl16 Cl 0.90333 0.03726 0.77714 1.00000

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