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Cu3IBr2

Alexandria ALEX

Alex-ID: agm005753682 · 空间群: Cc (#9)

基础信息

化学式
Cu3IBr2
Alex-ID
agm005753682
元素数
3
位点数
12
空间群
Cc (#9)
晶系
monoclinic
体积
298.10
ų
晶胞参数 a
7.1427
Å
晶胞参数 b
7.1427
Å
晶胞参数 c
7.1598
Å
α 角
99.71
°
β 角
99.71
°
γ 角
119.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3IBr2
Cu
6.00 · 50.0%
I
2.00 · 16.7%
Br
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-0.1664
eV/atom
校正后总能量
-36.7486
eV
原始总能量
-36.7486
eV

电子结构

间接带隙
0.6968
eV
直接带隙
0.6968
eV
费米能级态密度
-0.0827
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_128_spg9

分解产物

Cu3I4 Cu CuBr

计算时间

2023-08-17 14:19:38.909576

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: agm005753682).

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 agm005753682
data_agm005753682
_cell_length_a     7.14272
_cell_length_b     7.14272
_cell_length_c     7.15976
_cell_angle_alpha  99.71194
_cell_angle_beta   99.71195
_cell_angle_gamma  119.91293
_cell_volume       298.10389
_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 0.05248 0.22901 0.39244 1.00000
  Cu2 Cu 0.22901 0.05248 0.89244 1.00000
  Cu3 Cu 0.88386 0.39682 0.87798 1.00000
  Cu4 Cu 0.39682 0.88386 0.37798 1.00000
  Cu5 Cu 0.54719 0.71196 0.87755 1.00000
  Cu6 Cu 0.71196 0.54719 0.37755 1.00000
  I1 I 0.09961 0.92661 0.50843 1.00000
  I2 I 0.92661 0.09961 0.00843 1.00000
  Br1 Br 0.59434 0.42962 0.00724 1.00000
  Br2 Br 0.75862 0.26490 0.50764 1.00000
  Br3 Br 0.42962 0.59434 0.50724 1.00000
  Br4 Br 0.26490 0.75862 0.00764 1.00000
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