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CuH2F6

Alexandria ALEX

Alex-ID: agm005685223 · 空间群: C2/c (#15)

基础信息

化学式
CuH2F6
Alex-ID
agm005685223
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
203.81
ų
晶胞参数 a
5.7249
Å
晶胞参数 b
6.1505
Å
晶胞参数 c
6.1505
Å
α 角
93.03
°
β 角
103.31
°
γ 角
103.31
°

组成

元素组成(原子分数)
组成信息
化学式
CuH2F6
Cu
2.00 · 11.1%
H
4.00 · 22.2%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1096
eV/atom
形成能
-1.4933
eV/atom
校正后总能量
-65.2056
eV
原始总能量
-65.2056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0577
eV
费米能级态密度
4.7485
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C6_2440_spg15

分解产物

HF8 CuF3 HF

计算时间

2023-07-07 07:44:57.172124

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: agm005685223).

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 agm005685223
data_agm005685223
_cell_length_a     5.72493
_cell_length_b     6.15053
_cell_length_c     6.15053
_cell_angle_alpha  93.02706
_cell_angle_beta   103.30934
_cell_angle_gamma  103.30933
_cell_volume       203.80711
_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 0.25000 0.91054 0.08946 1.00000
  Cu2 Cu 0.75000 0.08946 0.91054 1.00000
  H1 H 0.21358 0.42532 0.04226 1.00000
  H2 H 0.28642 0.95774 0.57468 1.00000
  H3 H 0.78642 0.57468 0.95774 1.00000
  H4 H 0.71358 0.04226 0.42532 1.00000
  F1 F 0.43714 0.38302 0.47352 1.00000
  F2 F 0.06286 0.52648 0.61698 1.00000
  F3 F 0.56286 0.61698 0.52648 1.00000
  F4 F 0.93714 0.47352 0.38302 1.00000
  F5 F 0.80275 0.03914 0.58957 1.00000
  F6 F 0.69725 0.41043 0.96086 1.00000
  F7 F 0.19725 0.96086 0.41043 1.00000
  F8 F 0.30275 0.58957 0.03914 1.00000
  F9 F 0.10191 0.20685 0.03344 1.00000
  F10 F 0.39809 0.96656 0.79315 1.00000
  F11 F 0.89809 0.79315 0.96656 1.00000
  F12 F 0.60191 0.03344 0.20685 1.00000
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