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ZnIn2H6Au

Alexandria ALEX

Alex-ID: agm007409709 · 空间群: I4mm (#107)

基础信息

化学式
ZnIn2H6Au
Alex-ID
agm007409709
元素数
4
位点数
10
空间群
I4mm (#107)
晶系
tetragonal
体积
137.03
ų
晶胞参数 a
6.9954
Å
晶胞参数 b
6.9939
Å
晶胞参数 c
4.7217
Å
α 角
70.29
°
β 角
70.26
°
γ 角
39.45
°

组成

元素组成(原子分数)
组成信息
化学式
ZnIn2H6Au
Zn
1.00 · 10.0%
In
2.00 · 20.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3107
eV/atom
形成能
0.2312
eV/atom
校正后总能量
-27.2210
eV
原始总能量
-27.2210
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.4904
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_289_spg1

分解产物

Zn2Au InH10 ZnH2 In2Au

计算时间

2024-02-09 05:11:12

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: agm007409709).

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 agm007409709
data_agm007409709
_cell_length_a     6.99536
_cell_length_b     6.99393
_cell_length_c     4.72170
_cell_angle_alpha  70.29034
_cell_angle_beta   70.25766
_cell_angle_gamma  39.45201
_cell_volume       137.02993
_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 0.05039 0.05039 0.94961 1.00000
  In1 In 0.79096 0.79096 0.70904 1.00000
  In2 In 0.29096 0.29096 0.20904 1.00000
  H1 H 0.22803 0.74548 0.77197 1.00000
  H2 H 0.75992 0.75992 0.24008 1.00000
  H3 H 0.74548 0.22803 0.25452 1.00000
  H4 H 0.22900 0.74593 0.25407 1.00000
  H5 H 0.18269 0.18269 0.81731 1.00000
  H6 H 0.74593 0.22900 0.77100 1.00000
  Au1 Au 0.47143 0.47143 0.52857 1.00000
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