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Cu3(BrN)4

Alexandria ALEX

Alex-ID: agm005508607 · 空间群: I4/mmm (#139)

基础信息

化学式
Cu3(BrN)4
Alex-ID
agm005508607
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
217.99
ų
晶胞参数 a
7.1862
Å
晶胞参数 b
7.1862
Å
晶胞参数 c
7.1862
Å
α 角
96.23
°
β 角
96.23
°
γ 角
141.53
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3(BrN)4
Cu
3.00 · 27.3%
Br
4.00 · 36.4%
N
4.00 · 36.4%

能量与稳定性

凸包上方能量
1.6860
eV/atom
形成能
1.4052
eV/atom
校正后总能量
-35.5245
eV
原始总能量
-35.5245
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.7601
总磁矩
4.9528
μB

其他信息

原型 ID

A3B4C4_42_spg139

分解产物

Cu3Br4 CuBrN2 Cu(BrN)2

计算时间

2023-03-15 10:44:51.200825

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: agm005508607).

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 agm005508607
data_agm005508607
_cell_length_a     7.18622
_cell_length_b     7.18622
_cell_length_c     7.18622
_cell_angle_alpha  96.23124
_cell_angle_beta   96.23124
_cell_angle_gamma  141.52846
_cell_volume       217.98718
_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 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.22205 0.72205 1.00000
  Br2 Br 0.50000 0.77795 0.27795 1.00000
  Br3 Br 0.77795 0.50000 0.27795 1.00000
  Br4 Br 0.22205 0.50000 0.72205 1.00000
  N1 N 0.13537 0.13537 0.27074 1.00000
  N2 N 0.86463 0.86463 0.72926 1.00000
  N3 N 0.86463 0.13537 0.00000 1.00000
  N4 N 0.13537 0.86463 0.00000 1.00000
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