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Cd2CuAgF8

Alexandria ALEX

Alex-ID: agm004909433 · 空间群: P-1 (#2)

基础信息

化学式
Cd2CuAgF8
Alex-ID
agm004909433
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
165.40
ų
晶胞参数 a
3.9404
Å
晶胞参数 b
5.4235
Å
晶胞参数 c
7.8888
Å
α 角
97.83
°
β 角
88.38
°
γ 角
97.96
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2CuAgF8
Cd
2.00 · 16.7%
Cu
1.00 · 8.3%
Ag
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-2.0347
eV/atom
校正后总能量
-44.6391
eV
原始总能量
-44.6391
eV

电子结构

间接带隙
0.4926
eV
直接带隙
0.5606
eV
费米能级态密度
-0.1633
总磁矩
0.0865
μB

其他信息

原型 ID

ABC2D8_524_spg2

分解产物

CuAgF4 CdF2

计算时间

2023-01-08 20:14:38.290773

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: agm004909433).

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 agm004909433
data_agm004909433
_cell_length_a     3.94038
_cell_length_b     5.42345
_cell_length_c     7.88885
_cell_angle_alpha  97.83345
_cell_angle_beta   88.37882
_cell_angle_gamma  97.95923
_cell_volume       165.39880
_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
  Cd1 Cd 0.49539 0.51235 0.75592 1.00000
  Cd2 Cd 0.50461 0.48765 0.24408 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.05454 0.72027 0.27938 1.00000
  F2 F 0.59704 0.75861 0.02781 1.00000
  F3 F 0.93537 0.21684 0.20538 1.00000
  F4 F 0.94546 0.27973 0.72062 1.00000
  F5 F 0.40296 0.24139 0.97219 1.00000
  F6 F 0.06463 0.78316 0.79462 1.00000
  F7 F 0.55020 0.74585 0.53027 1.00000
  F8 F 0.44980 0.25415 0.46973 1.00000
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