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ZnCd(CuH4)2

Alexandria ALEX

Alex-ID: agm007446936 · 空间群: P1 (#1)

基础信息

化学式
ZnCd(CuH4)2
Alex-ID
agm007446936
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
119.80
ų
晶胞参数 a
4.4828
Å
晶胞参数 b
4.5738
Å
晶胞参数 c
6.2062
Å
α 角
98.24
°
β 角
97.89
°
γ 角
104.68
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCd(CuH4)2
Zn
1.00 · 8.3%
Cd
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2028
eV/atom
形成能
0.1590
eV/atom
校正后总能量
-34.5312
eV
原始总能量
-34.5312
eV

电子结构

间接带隙
0.9650
eV
直接带隙
1.7437
eV
费米能级态密度
-0.0178
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_31_spg5

分解产物

Zn8Cu5 CdH4 Cu CuH4

计算时间

2024-02-08 00:46:16

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: agm007446936).

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 agm007446936
data_agm007446936
_cell_length_a     4.48278
_cell_length_b     4.57377
_cell_length_c     6.20617
_cell_angle_alpha  98.23604
_cell_angle_beta   97.88504
_cell_angle_gamma  104.68453
_cell_volume       119.80323
_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
  Zn1 Zn 0.76051 0.68420 0.38994 1.00000
  Cd1 Cd 0.85591 0.88920 0.94076 1.00000
  Cu1 Cu 0.15941 0.42798 0.74823 1.00000
  Cu2 Cu 0.38631 0.16594 0.44355 1.00000
  H1 H 0.30310 0.14279 0.68675 1.00000
  H2 H 0.01016 0.31277 0.95316 1.00000
  H3 H 0.43867 0.71504 0.93553 1.00000
  H4 H 0.23586 0.44316 0.50272 1.00000
  H5 H 0.04966 0.86795 0.26361 1.00000
  H6 H 0.55232 0.32329 0.25494 1.00000
  H7 H 0.58753 0.93635 0.50675 1.00000
  H8 H 0.93646 0.63758 0.66514 1.00000
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