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K3Cu4H9

Alexandria ALEX

Alex-ID: agm006366992 · 空间群: Cm (#8)

基础信息

化学式
K3Cu4H9
Alex-ID
agm006366992
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
202.68
ų
晶胞参数 a
5.3958
Å
晶胞参数 b
5.3956
Å
晶胞参数 c
8.6605
Å
α 角
72.41
°
β 角
72.41
°
γ 角
59.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Cu4H9
H
9.00 · 56.3%
K
3.00 · 18.8%
Cu
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0655
eV/atom
形成能
-0.0965
eV/atom
校正后总能量
-50.6479
eV
原始总能量
-50.6479
eV

电子结构

间接带隙
1.1382
eV
直接带隙
1.2967
eV
费米能级态密度
-0.0039
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C9_63_spg146

分解产物

KCuH2 KH7 Cu

计算时间

2023-12-23 17:26:26

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: agm006366992).

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 agm006366992
data_agm006366992
_cell_length_a     5.39577
_cell_length_b     5.39563
_cell_length_c     8.66046
_cell_angle_alpha  72.40928
_cell_angle_beta   72.40873
_cell_angle_gamma  59.00373
_cell_volume       202.68302
_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
  H1 H 0.95223 0.42956 0.19041 1.00000
  H2 H 0.42970 0.95223 0.19040 1.00000
  H3 H 0.56876 0.56878 0.99476 1.00000
  H4 H 0.94177 0.31303 0.47097 1.00000
  H5 H 0.31304 0.94173 0.47097 1.00000
  H6 H 0.40200 0.40210 0.29300 1.00000
  H7 H 0.92128 0.39608 0.72485 1.00000
  H8 H 0.39608 0.92129 0.72485 1.00000
  H9 H 0.89915 0.89916 0.73951 1.00000
  K1 K 0.97588 0.97587 0.03163 1.00000
  K2 K 0.85001 0.85005 0.43698 1.00000
  K3 K 0.39987 0.39989 0.76938 1.00000
  Cu1 Cu 0.58898 0.58898 0.18122 1.00000
  Cu2 Cu 0.11545 0.11545 0.62467 1.00000
  Cu3 Cu 0.20740 0.20738 0.30765 1.00000
  Cu4 Cu 0.71221 0.71223 0.82734 1.00000
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