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Zn2SiH8Pt

Alexandria ALEX

Alex-ID: agm007752649 · 空间群: P-1 (#2)

基础信息

化学式
Zn2SiH8Pt
Alex-ID
agm007752649
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
118.54
ų
晶胞参数 a
4.7963
Å
晶胞参数 b
5.6089
Å
晶胞参数 c
6.5210
Å
α 角
81.13
°
β 角
63.83
°
γ 角
50.04
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2SiH8Pt
Zn
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2509
eV/atom
形成能
0.0506
eV/atom
校正后总能量
-39.3778
eV
原始总能量
-39.3778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0219
eV
费米能级态密度
1.2539
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_566_spg2

分解产物

Zn3Pt ZnSi5Pt3 SiH20 SiPt

计算时间

2025-06-11 22:37:58

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: agm007752649).

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 agm007752649
data_agm007752649
_cell_length_a     4.79633
_cell_length_b     5.60885
_cell_length_c     6.52097
_cell_angle_alpha  81.13056
_cell_angle_beta   63.83255
_cell_angle_gamma  50.03842
_cell_volume       118.53665
_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 0.43789 0.91533 0.27895 1.00000
  Zn2 Zn 0.56211 0.08467 0.72105 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  H1 H 0.01643 0.28875 0.42093 1.00000
  H2 H 0.66252 0.29578 0.24339 1.00000
  H3 H 0.98357 0.71125 0.57907 1.00000
  H4 H 0.96463 0.73806 0.14170 1.00000
  H5 H 0.03537 0.26194 0.85830 1.00000
  H6 H 0.41165 0.79682 0.04219 1.00000
  H7 H 0.58835 0.20318 0.95781 1.00000
  H8 H 0.33748 0.70422 0.75661 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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