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Zn5Ag4Pt

Alexandria ALEX

Alex-ID: agm006111630 · 空间群: P4/mmm (#123)

基础信息

化学式
Zn5Ag4Pt
Alex-ID
agm006111630
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
158.83
ų
晶胞参数 a
2.8983
Å
晶胞参数 b
2.8983
Å
晶胞参数 c
18.9079
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zn5Ag4Pt
Zn
5.00 · 50.0%
Ag
4.00 · 40.0%
Pt
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.1346
eV/atom
校正后总能量
-25.2301
eV
原始总能量
-25.2301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1182
eV
费米能级态密度
2.1328
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_148_spg123

分解产物

ZnAg2 Zn3Pt

计算时间

2023-10-18 09:44:56

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: agm006111630).

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 agm006111630
data_agm006111630
_cell_length_a     2.89830
_cell_length_b     2.89830
_cell_length_c     18.90785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.82892
_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 0.50000 0.50000 0.09152 1.00000
  Zn2 Zn 0.50000 0.50000 0.29689 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.70311 1.00000
  Zn5 Zn 0.50000 0.50000 0.90848 1.00000
  Ag1 Ag 0.00000 0.00000 0.19554 1.00000
  Ag2 Ag 0.00000 0.00000 0.39844 1.00000
  Ag3 Ag 0.00000 0.00000 0.60156 1.00000
  Ag4 Ag 0.00000 0.00000 0.80446 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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