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Zn(HPt)4

Alexandria ALEX

Alex-ID: agm006516619 · 空间群: C2/m (#12)

基础信息

化学式
Zn(HPt)4
Alex-ID
agm006516619
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
97.31
ų
晶胞参数 a
5.4669
Å
晶胞参数 b
5.4669
Å
晶胞参数 c
7.5202
Å
α 角
61.69
°
β 角
61.69
°
γ 角
29.79
°

组成

元素组成(原子分数)
组成信息
化学式
Zn(HPt)4
Zn
1.00 · 11.1%
H
4.00 · 44.4%
Pt
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0455
eV/atom
形成能
-0.1330
eV/atom
校正后总能量
-39.7859
eV
原始总能量
-39.7859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
2.2376
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_650_spg2

分解产物

Zn3Pt5 ZnPt3 H3Pt

计算时间

2024-02-27 21:21:24.460613

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: agm006516619).

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 agm006516619
data_agm006516619
_cell_length_a     5.46689
_cell_length_b     5.46689
_cell_length_c     7.52015
_cell_angle_alpha  61.69475
_cell_angle_beta   61.69475
_cell_angle_gamma  29.79496
_cell_volume       97.31206
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.54939 0.54939 0.63859 1.00000
  H2 H 0.45061 0.45061 0.36141 1.00000
  H3 H 0.86892 0.86892 0.67350 1.00000
  H4 H 0.13108 0.13108 0.32650 1.00000
  Pt1 Pt 0.69278 0.69278 0.68810 1.00000
  Pt2 Pt 0.30722 0.30722 0.31190 1.00000
  Pt3 Pt 0.63086 0.63086 0.16284 1.00000
  Pt4 Pt 0.36914 0.36914 0.83716 1.00000
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