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ZnInCuH6

Alexandria ALEX

Alex-ID: agm007056568 · 空间群: P1 (#1)

基础信息

化学式
ZnInCuH6
Alex-ID
agm007056568
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
108.89
ų
晶胞参数 a
5.1031
Å
晶胞参数 b
5.0187
Å
晶胞参数 c
4.8233
Å
α 角
90.80
°
β 角
87.99
°
γ 角
61.95
°

组成

元素组成(原子分数)
组成信息
化学式
ZnInCuH6
Zn
1.00 · 11.1%
In
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1660
eV/atom
形成能
0.1340
eV/atom
校正后总能量
-26.4400
eV
原始总能量
-26.4400
eV

电子结构

间接带隙
2.0108
eV
直接带隙
2.1206
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_648_spg1

分解产物

InH10 InH2 Zn8Cu5 CuH4

计算时间

2024-01-28 00:22:00.593596

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: agm007056568).

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 agm007056568
data_agm007056568
_cell_length_a     5.10313
_cell_length_b     5.01871
_cell_length_c     4.82335
_cell_angle_alpha  90.80050
_cell_angle_beta   87.98933
_cell_angle_gamma  61.94770
_cell_volume       108.88653
_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 0.59060 0.11733 0.55812 1.00000
  In1 In 0.05038 0.69895 0.09886 1.00000
  Cu1 Cu 0.33072 0.73262 0.58687 1.00000
  H1 H 0.33624 0.77660 0.25411 1.00000
  H2 H 0.41140 0.97561 0.74108 1.00000
  H3 H 0.98718 0.85501 0.72333 1.00000
  H4 H 0.59195 0.42057 0.70152 1.00000
  H5 H 0.01074 0.37679 0.11756 1.00000
  H6 H 0.69059 0.04684 0.21847 1.00000
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