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CuAg2F8

Alexandria ALEX

Alex-ID: agm047233620 · 空间群: C2/m (#12)

基础信息

化学式
CuAg2F8
Alex-ID
agm047233620
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
153.06
ų
晶胞参数 a
5.6151
Å
晶胞参数 b
5.6151
Å
晶胞参数 c
5.1198
Å
α 角
84.43
°
β 角
95.57
°
γ 角
107.23
°

组成

元素组成(原子分数)
组成信息
化学式
CuAg2F8
Cu
1.00 · 9.1%
Ag
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-1.4785
eV/atom
校正后总能量
-37.4905
eV
原始总能量
-37.4905
eV

电子结构

间接带隙
0.0436
eV
直接带隙
0.0728
eV
费米能级态密度
2.4141
总磁矩
1.0243
μB

其他信息

原型 ID

AB2C8_2385_spg12

分解产物

CuAgF6 Ag2F5 CuAgF5

计算时间

2025-01-17 23:53:56

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: agm047233620).

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 agm047233620
data_agm047233620
_cell_length_a     5.61515
_cell_length_b     5.61515
_cell_length_c     5.11978
_cell_angle_alpha  84.43224
_cell_angle_beta   95.56776
_cell_angle_gamma  107.22530
_cell_volume       153.06198
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.63795 0.36205 0.25054 1.00000
  Ag2 Ag 0.36205 0.63795 0.74946 1.00000
  F1 F 0.32294 0.06956 0.21635 1.00000
  F2 F 0.06956 0.32294 0.78365 1.00000
  F3 F 0.86128 0.13872 0.25785 1.00000
  F4 F 0.13872 0.86128 0.74215 1.00000
  F5 F 0.93044 0.67706 0.21635 1.00000
  F6 F 0.67706 0.93044 0.78365 1.00000
  F7 F 0.58038 0.41962 0.74549 1.00000
  F8 F 0.41962 0.58038 0.25451 1.00000
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