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Cu8Se6Br

Alexandria ALEX

Alex-ID: agm072020688 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Cu8Se6Br
Alex-ID
agm072020688
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
301.66
ų
晶胞参数 a
6.8277
Å
晶胞参数 b
6.8277
Å
晶胞参数 c
6.8277
Å
α 角
100.04
°
β 角
100.04
°
γ 角
100.04
°

组成

元素组成（原子分数）
组成信息
化学式
Cu8Se6Br
Cu
8.00 · 53.3%
Se
6.00 · 40.0%
Br
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.0863
eV/atom
校正后总能量
-57.1902
eV
原始总能量
-57.1902
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
13.9621
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Cu3Br4 Cu3Se2 CuSe

计算时间

2024-10-05 22:29:30.201903

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: agm072020688).

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 agm072020688
data_agm072020688
_cell_length_a     6.82772
_cell_length_b     6.82772
_cell_length_c     6.82772
_cell_angle_alpha  100.04091
_cell_angle_beta   100.04091
_cell_angle_gamma  100.04091
_cell_volume       301.65789
_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 0.74309 0.74309 0.74309 1.00000
  Cu2 Cu 0.25691 0.25691 0.25691 1.00000
  Cu3 Cu 0.51996 0.81733 0.39881 1.00000
  Cu4 Cu 0.81733 0.39881 0.51996 1.00000
  Cu5 Cu 0.39881 0.51996 0.81733 1.00000
  Cu6 Cu 0.48004 0.18267 0.60119 1.00000
  Cu7 Cu 0.18267 0.60119 0.48004 1.00000
  Cu8 Cu 0.60119 0.48004 0.18267 1.00000
  Se1 Se 0.73052 0.42592 0.86733 1.00000
  Se2 Se 0.42592 0.86733 0.73052 1.00000
  Se3 Se 0.86733 0.73052 0.42592 1.00000
  Se4 Se 0.26948 0.57408 0.13267 1.00000
  Se5 Se 0.57408 0.13267 0.26948 1.00000
  Se6 Se 0.13267 0.26948 0.57408 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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