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Co(AuF4)2

Alexandria ALEX

Alex-ID: agm005997220 · 空间群: C2/m (#12)

基础信息

化学式
Co(AuF4)2
Alex-ID
agm005997220
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
156.22
ų
晶胞参数 a
4.2703
Å
晶胞参数 b
6.3489
Å
晶胞参数 c
6.9572
Å
α 角
123.23
°
β 角
89.99
°
γ 角
96.72
°

组成

元素组成(原子分数)
组成信息
化学式
Co(AuF4)2
Au
2.00 · 18.2%
Co
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0844
eV/atom
形成能
-1.5336
eV/atom
校正后总能量
-41.9123
eV
原始总能量
-40.0383
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
2.6531
总磁矩
3.8049
μB

其他信息

原型 ID

AB2C8_1641_spg12

分解产物

AuF3 CoF2

计算时间

2023-10-15 09:50:05.473193

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: agm005997220).

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 agm005997220
data_agm005997220
_cell_length_a     4.27033
_cell_length_b     6.34885
_cell_length_c     6.95719
_cell_angle_alpha  123.23373
_cell_angle_beta   89.99096
_cell_angle_gamma  96.71837
_cell_volume       156.22217
_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
  Au1 Au 0.20067 0.25935 0.62967 1.00000
  Au2 Au 0.79933 0.74065 0.37031 1.00000
  Co1 Co 0.00000 0.00000 0.99999 1.00000
  F1 F 0.30134 0.73513 0.36775 1.00000
  F2 F 0.69866 0.26487 0.63223 1.00000
  F3 F 0.79071 0.75253 0.08933 1.00000
  F4 F 0.20935 0.24735 0.33676 1.00000
  F5 F 0.28708 0.79118 0.89542 1.00000
  F6 F 0.20929 0.24747 0.91065 1.00000
  F7 F 0.79065 0.75265 0.66322 1.00000
  F8 F 0.71292 0.20882 0.10456 1.00000
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