Cu4Br3Cl

Alexandria ALEX

Alex-ID: agm005498091 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Cu4Br3Cl

Alex-ID

agm005498091

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

151.57

Å³

晶胞参数 a

6.5112

晶胞参数 b

6.5112

晶胞参数 c

6.5112

α 角

131.51

β 角

131.51

γ 角

71.00

组成

元素组成（原子分数）

组成信息

化学式

Cu4Br3Cl

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.2467

eV/atom

形成能

-0.1329

eV/atom

校正后总能量

-23.9753

原始总能量

-23.9753

电子结构

间接带隙

0.0769

直接带隙

1.2565

费米能级态密度

0.8782

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_401_spg121

分解产物

CuBr Cu3Cl4 Cu

计算时间

2023-03-18 18:03:36.737420

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: agm005498091).

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 agm005498091
data_agm005498091
_cell_length_a     6.51118
_cell_length_b     6.51118
_cell_length_c     6.51118
_cell_angle_alpha  131.51232
_cell_angle_beta   131.51232
_cell_angle_gamma  71.00036
_cell_volume       151.56761
_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 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.26053 0.26053 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Cu4 Cu 0.73947 0.73947 0.00000 1.00000
  Br1 Br 0.25000 0.75000 0.50000 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000

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