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Al(ZnH3)2

Alexandria ALEX

Alex-ID: agm007663703 · 空间群: C2 (#5)

基础信息

化学式
Al(ZnH3)2
Alex-ID
agm007663703
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
99.36
ų
晶胞参数 a
5.2504
Å
晶胞参数 b
5.2504
Å
晶胞参数 c
4.2920
Å
α 角
81.52
°
β 角
81.52
°
γ 角
118.68
°

组成

元素组成(原子分数)
组成信息
化学式
Al(ZnH3)2
Al
1.00 · 11.1%
Zn
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2367
eV/atom
形成能
0.1629
eV/atom
校正后总能量
-24.2747
eV
原始总能量
-24.2747
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
1.5418
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1575_spg146

分解产物

ZnH2 Zn AlH3

计算时间

2024-08-14 03:17:10.828713

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: agm007663703).

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 agm007663703
data_agm007663703
_cell_length_a     5.25045
_cell_length_b     5.25045
_cell_length_c     4.29196
_cell_angle_alpha  81.51540
_cell_angle_beta   81.51540
_cell_angle_gamma  118.68430
_cell_volume       99.35705
_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
  Al1 Al 0.81562 0.18438 0.50000 1.00000
  Zn1 Zn 0.06351 0.93649 0.00000 1.00000
  Zn2 Zn 0.22957 0.77043 0.50000 1.00000
  H1 H 0.80151 0.88950 0.78081 1.00000
  H2 H 0.58014 0.94411 0.27908 1.00000
  H3 H 0.90662 0.56255 0.25828 1.00000
  H4 H 0.11050 0.19849 0.21919 1.00000
  H5 H 0.05589 0.41986 0.72092 1.00000
  H6 H 0.43745 0.09338 0.74172 1.00000
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