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Zn2H5Pt2

Alexandria ALEX

Alex-ID: agm007131797 · 空间群: P1 (#1)

基础信息

化学式
Zn2H5Pt2
Alex-ID
agm007131797
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
179.47
ų
晶胞参数 a
4.9141
Å
晶胞参数 b
5.6353
Å
晶胞参数 c
7.1269
Å
α 角
112.68
°
β 角
99.15
°
γ 角
89.56
°

组成

元素组成(原子分数)
组成信息
化学式
Zn2H5Pt2
Zn
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1256
eV/atom
形成能
-0.1169
eV/atom
校正后总能量
-63.9673
eV
原始总能量
-63.9673
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1674
eV
费米能级态密度
2.2730
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_2314_spg1

分解产物

H2 ZnPt

计算时间

2025-05-27 00:33:57

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: agm007131797).

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 agm007131797
data_agm007131797
_cell_length_a     4.91407
_cell_length_b     5.63527
_cell_length_c     7.12693
_cell_angle_alpha  112.68156
_cell_angle_beta   99.14958
_cell_angle_gamma  89.56441
_cell_volume       179.46665
_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 0.23449 0.45901 0.13783 1.00000
  Zn2 Zn 0.95147 0.45761 0.74234 1.00000
  Zn3 Zn 0.77674 0.25389 0.35430 1.00000
  Zn4 Zn 0.09623 0.91462 0.60404 1.00000
  H1 H 0.68536 0.82324 0.06188 1.00000
  H2 H 0.19760 0.76270 0.99080 1.00000
  H3 H 0.67279 0.18806 0.00874 1.00000
  H4 H 0.22262 0.08146 0.92434 1.00000
  H5 H 0.14653 0.10186 0.26695 1.00000
  H6 H 0.73065 0.85318 0.73058 1.00000
  H7 H 0.83695 0.68102 0.32927 1.00000
  H8 H 0.50361 0.38114 0.79631 1.00000
  H9 H 0.31427 0.59524 0.57085 1.00000
  H10 H 0.55588 0.00850 0.44136 1.00000
  Pt1 Pt 0.96554 0.97029 0.99563 1.00000
  Pt2 Pt 0.71154 0.50458 0.04487 1.00000
  Pt3 Pt 0.32174 0.25503 0.52394 1.00000
  Pt4 Pt 0.57601 0.70858 0.47599 1.00000
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