导航

HEAS Data Platform · 材料科学计算数据库

Cu3AgF7

Alexandria ALEX

Alex-ID: agm005961932 · 空间群: C2/m (#12)

基础信息

化学式
Cu3AgF7
Alex-ID
agm005961932
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
147.83
ų
晶胞参数 a
5.8054
Å
晶胞参数 b
5.4638
Å
晶胞参数 c
5.4638
Å
α 角
81.12
°
β 角
112.54
°
γ 角
112.54
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3AgF7
Cu
3.00 · 27.3%
Ag
1.00 · 9.1%
F
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0623
eV/atom
形成能
-1.6314
eV/atom
校正后总能量
-43.2208
eV
原始总能量
-43.2208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0576
eV
费米能级态密度
4.0054
总磁矩
3.0397
μB

其他信息

原型 ID

AB3C7_13_spg8

分解产物

CuAgF3 CuF2

计算时间

2023-08-11 21:54:31.022831

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: agm005961932).

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 agm005961932
data_agm005961932
_cell_length_a     5.80541
_cell_length_b     5.46380
_cell_length_c     5.46379
_cell_angle_alpha  81.11510
_cell_angle_beta   112.54303
_cell_angle_gamma  112.54302
_cell_volume       147.83087
_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 0.00000 0.78137 0.21863 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 1.00000 0.21863 0.78137 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  F1 F 0.24624 0.17256 0.17256 1.00000
  F2 F 0.24078 0.10621 0.70063 1.00000
  F3 F 0.75922 0.29937 0.89379 1.00000
  F4 F 0.24078 0.70063 0.10621 1.00000
  F5 F 0.00000 0.50000 0.50000 1.00000
  F6 F 0.75922 0.89379 0.29937 1.00000
  F7 F 0.75376 0.82744 0.82744 1.00000
获取直接链接