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Cu4Br2ClO

Alexandria ALEX

Alex-ID: agm004852271 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Cu4Br2ClO
Alex-ID
agm004852271
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
305.05
ų
晶胞参数 a
6.2596
Å
晶胞参数 b
6.4798
Å
晶胞参数 c
7.5208
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu4Br2ClO
Cu
8.00 · 50.0%
Br
4.00 · 25.0%
Cl
2.00 · 12.5%
O
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0875
eV/atom
形成能
-0.4539
eV/atom
校正后总能量
-59.6582
eV
原始总能量
-58.2536
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
16.5383
总磁矩
0.0005
μB

其他信息

原型 ID

ABC2D4_691_spg31

分解产物

Cu3Cl4 CuO Cu CuBr

计算时间

2022-07-19 05:04:08.949813

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: agm004852271).

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 agm004852271
data_agm004852271
_cell_length_a     6.25964
_cell_length_b     6.47984
_cell_length_c     7.52076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.05253
_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 0.30747 0.13694 0.00000 1.00000
  Cu2 Cu 0.80747 0.86306 0.50000 1.00000
  Cu3 Cu 0.38057 0.10007 0.50000 1.00000
  Cu4 Cu 0.88057 0.89993 0.00000 1.00000
  Cu5 Cu 0.39403 0.69794 0.70906 1.00000
  Cu6 Cu 0.89403 0.30206 0.20906 1.00000
  Cu7 Cu 0.89403 0.30206 0.79094 1.00000
  Cu8 Cu 0.39403 0.69794 0.29094 1.00000
  Br1 Br 0.50426 0.32941 0.24906 1.00000
  Br2 Br 0.50426 0.32941 0.75094 1.00000
  Br3 Br 0.00426 0.67059 0.74906 1.00000
  Br4 Br 0.00426 0.67059 0.25094 1.00000
  Cl1 Cl 0.00946 0.16184 0.50000 1.00000
  Cl2 Cl 0.50946 0.83816 0.00000 1.00000
  O1 O 0.50588 0.82914 0.50000 1.00000
  O2 O 0.00588 0.17086 0.00000 1.00000
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