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Cu3Br2

Alexandria ALEX

Alex-ID: agm005505564 · 空间群: Fdd2 (#43)

基础信息

化学式
Cu3Br2
Alex-ID
agm005505564
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
223.82
ų
晶胞参数 a
13.4696
Å
晶胞参数 b
11.8121
Å
晶胞参数 c
6.7860
Å
α 角
88.52
°
β 角
61.24
°
γ 角
30.24
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3Br2
Cu
6.00 · 60.0%
Br
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.5163
eV/atom
形成能
0.3043
eV/atom
校正后总能量
-28.6078
eV
原始总能量
-28.6078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
5.6768
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_927_spg43

分解产物

CuBr Cu

计算时间

2023-03-20 10:20:12.429919

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: agm005505564).

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 agm005505564
data_agm005505564
_cell_length_a     13.46964
_cell_length_b     11.81205
_cell_length_c     6.78604
_cell_angle_alpha  88.51894
_cell_angle_beta   61.24034
_cell_angle_gamma  30.24072
_cell_volume       223.82002
_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 0.27332 0.87672 0.60349 1.00000
  Cu2 Cu 0.24647 0.60349 0.87672 1.00000
  Cu3 Cu 0.37328 0.97668 0.00353 1.00000
  Cu4 Cu 0.64651 0.00353 0.97668 1.00000
  Cu5 Cu 0.75969 0.24031 0.24031 1.00000
  Cu6 Cu 0.00969 0.49031 0.49031 1.00000
  Br1 Br 0.19394 0.96541 0.31407 1.00000
  Br2 Br 0.52659 0.31407 0.96541 1.00000
  Br3 Br 0.28459 0.05606 0.72341 1.00000
  Br4 Br 0.93593 0.72341 0.05606 1.00000
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