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ZnCu2H6Pt

Alexandria ALEX

Alex-ID: agm007444592 · 空间群: Cm (#8)

基础信息

化学式
ZnCu2H6Pt
Alex-ID
agm007444592
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
96.14
ų
晶胞参数 a
4.6910
Å
晶胞参数 b
5.6381
Å
晶胞参数 c
5.6383
Å
α 角
53.59
°
β 角
57.71
°
γ 角
57.69
°

组成

元素组成(原子分数)
组成信息
化学式
ZnCu2H6Pt
Zn
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1609
eV/atom
形成能
0.0339
eV/atom
校正后总能量
-34.7854
eV
原始总能量
-34.7854
eV

电子结构

间接带隙
0.3911
eV
直接带隙
1.0977
eV
费米能级态密度
0.0879
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_927_spg1

分解产物

CuH4 ZnPt Cu

计算时间

2024-02-10 16:34:34

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: agm007444592).

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 agm007444592
data_agm007444592
_cell_length_a     4.69095
_cell_length_b     5.63815
_cell_length_c     5.63828
_cell_angle_alpha  53.59336
_cell_angle_beta   57.71383
_cell_angle_gamma  57.69307
_cell_volume       96.14170
_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 0.98490 0.89343 0.88988 1.00000
  Cu1 Cu 0.35436 0.83131 0.33488 1.00000
  Cu2 Cu 0.35378 0.33893 0.82825 1.00000
  H1 H 0.36683 0.16212 0.61594 1.00000
  H2 H 0.74160 0.80513 0.32313 1.00000
  H3 H 0.36753 0.61838 0.15912 1.00000
  H4 H 0.14795 0.20703 0.20381 1.00000
  H5 H 0.06092 0.70379 0.69978 1.00000
  H6 H 0.74128 0.32710 0.80137 1.00000
  Pt1 Pt 0.05599 0.44973 0.44637 1.00000
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