Cu(Ag2Br3)2

Alexandria ALEX

Alex-ID: agm006106928 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Cu(Ag2Br3)2

Alex-ID

agm006106928

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

663.32

Å³

晶胞参数 a

7.8931

晶胞参数 b

7.7243

晶胞参数 c

13.5309

α 角

71.28

β 角

73.04

γ 角

59.27

组成

元素组成（原子分数）

组成信息

化学式

Cu(Ag2Br3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0301

eV/atom

形成能

-0.2900

eV/atom

校正后总能量

-57.5840

原始总能量

-57.5839

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

17.1712

总磁矩

1.8929

μB

其他信息

原型 ID

AB4C6_272_spg9

分解产物

CuBr2 AgBr

计算时间

2023-10-04 03:48:22

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: agm006106928).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006106928
data_agm006106928
_cell_length_a     7.89305
_cell_length_b     7.72426
_cell_length_c     13.53086
_cell_angle_alpha  71.28076
_cell_angle_beta   73.04213
_cell_angle_gamma  59.27446
_cell_volume       663.32266
_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 0.67413 0.78038 0.39452 1.00000
  Cu2 Cu 0.15097 0.28038 0.89452 1.00000
  Ag1 Ag 0.28094 0.99304 0.65131 1.00000
  Ag2 Ag 0.07470 0.49304 0.15131 1.00000
  Ag3 Ag 0.76445 0.20604 0.45840 1.00000
  Ag4 Ag 0.57111 0.70604 0.95840 1.00000
  Ag5 Ag 0.90738 0.67192 0.64986 1.00000
  Ag6 Ag 0.77084 0.17192 0.14986 1.00000
  Ag7 Ag 0.70151 0.23164 0.80721 1.00000
  Ag8 Ag 0.25964 0.73164 0.30721 1.00000
  Br1 Br 0.40553 0.52768 0.14489 1.00000
  Br2 Br 0.92190 0.02768 0.64489 1.00000
  Br3 Br 0.47646 0.60079 0.46427 1.00000
  Br4 Br 0.45848 0.10079 0.96427 1.00000
  Br5 Br 0.48471 0.09388 0.45843 1.00000
  Br6 Br 0.96298 0.59388 0.95843 1.00000
  Br7 Br 0.95506 0.09969 0.95152 1.00000
  Br8 Br 0.99373 0.59969 0.45152 1.00000
  Br9 Br 0.01176 0.15485 0.26728 1.00000
  Br10 Br 0.56611 0.65485 0.76728 1.00000
  Br11 Br 0.24594 0.32629 0.70652 1.00000
  Br12 Br 0.72125 0.82629 0.20652 1.00000

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