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Zn(InH4)2

Alexandria ALEX

Alex-ID: agm006458771 · 空间群: P-1 (#2)

基础信息

化学式
Zn(InH4)2
Alex-ID
agm006458771
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
150.35
ų
晶胞参数 a
3.1670
Å
晶胞参数 b
8.7291
Å
晶胞参数 c
7.5468
Å
α 角
128.72
°
β 角
111.33
°
γ 角
82.33
°

组成

元素组成(原子分数)
组成信息
化学式
Zn(InH4)2
H
8.00 · 72.7%
Zn
1.00 · 9.1%
In
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2920
eV/atom
形成能
0.2644
eV/atom
校正后总能量
-29.8271
eV
原始总能量
-29.8271
eV

电子结构

间接带隙
1.7391
eV
直接带隙
1.8553
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1254_spg2

分解产物

InH10 InH2 ZnH2

计算时间

2023-12-25 07:01:49

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: agm006458771).

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 agm006458771
data_agm006458771
_cell_length_a     3.16699
_cell_length_b     8.72905
_cell_length_c     7.54684
_cell_angle_alpha  128.72253
_cell_angle_beta   111.32702
_cell_angle_gamma  82.32728
_cell_volume       150.35082
_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 0.61575 0.07654 0.35832 1.00000
  H2 H 0.17270 0.81407 0.87657 1.00000
  H3 H 0.25993 0.42367 0.68224 1.00000
  H4 H 0.01119 0.30136 0.92279 1.00000
  H5 H 0.74007 0.57633 0.31776 1.00000
  H6 H 0.82731 0.18593 0.12343 1.00000
  H7 H 0.38424 0.92346 0.64167 1.00000
  H8 H 0.98881 0.69864 0.07721 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  In1 In 0.20576 0.71111 0.33368 1.00000
  In2 In 0.79424 0.28889 0.66632 1.00000
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