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K2ZnCuH5

Alexandria ALEX

Alex-ID: agm005157616 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2ZnCuH5
Alex-ID
agm005157616
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
266.09
ų
晶胞参数 a
3.2740
Å
晶胞参数 b
7.0928
Å
晶胞参数 c
11.7766
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.34
°

组成

元素组成(原子分数)
组成信息
化学式
K2ZnCuH5
K
4.00 · 22.2%
Zn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.1274
eV/atom
校正后总能量
-49.9763
eV
原始总能量
-49.9763
eV

电子结构

间接带隙
2.0957
eV
直接带隙
2.2138
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_237_spg36

分解产物

K2ZnH4 Cu CuH4

计算时间

2023-01-07 21:40:36.554702

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: agm005157616).

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 agm005157616
data_agm005157616
_cell_length_a     3.27398
_cell_length_b     7.09279
_cell_length_c     11.77659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34398
_cell_volume       266.08915
_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
  K1 K 0.81342 0.62684 0.84271 1.00000
  K2 K 0.09022 0.18044 0.62225 1.00000
  K3 K 0.18658 0.37316 0.34271 1.00000
  K4 K 0.90978 0.81956 0.12225 1.00000
  Zn1 Zn 0.56913 0.13827 0.92052 1.00000
  Zn2 Zn 0.43087 0.86173 0.42052 1.00000
  Cu1 Cu 0.82225 0.64450 0.56652 1.00000
  Cu2 Cu 0.17775 0.35550 0.06652 1.00000
  H1 H 0.28738 0.57475 0.02025 1.00000
  H2 H 0.62251 0.24501 0.79735 1.00000
  H3 H 0.45102 0.90203 0.92988 1.00000
  H4 H 0.33573 0.67146 0.63843 1.00000
  H5 H 0.91818 0.83635 0.48606 1.00000
  H6 H 0.71262 0.42525 0.52025 1.00000
  H7 H 0.37749 0.75499 0.29735 1.00000
  H8 H 0.54898 0.09797 0.42988 1.00000
  H9 H 0.66427 0.32854 0.13843 1.00000
  H10 H 0.08182 0.16365 0.98606 1.00000
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