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Ag2Pd12Pt5

Alexandria ALEX

Alex-ID: agm005674545 · 空间群: C2/m (#12)

基础信息

化学式
Ag2Pd12Pt5
Alex-ID
agm005674545
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
309.81
ų
晶胞参数 a
4.6902
Å
晶胞参数 b
8.7546
Å
晶胞参数 c
8.7546
Å
α 角
63.98
°
β 角
76.10
°
γ 角
76.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2Pd12Pt5
Ag
2.00 · 10.5%
Pd
12.00 · 63.2%
Pt
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1440
eV/atom
形成能
0.1087
eV/atom
校正后总能量
-96.3918
eV
原始总能量
-96.3917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
27.8410
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_46_spg12

分解产物

Pd3Pt2 AgPd Pd

计算时间

2023-06-26 02:59:14.428414

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: agm005674545).

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 agm005674545
data_agm005674545
_cell_length_a     4.69017
_cell_length_b     8.75463
_cell_length_c     8.75463
_cell_angle_alpha  63.98372
_cell_angle_beta   76.09658
_cell_angle_gamma  76.09658
_cell_volume       309.80968
_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
  Ag1 Ag 0.00000 0.25147 0.74853 1.00000
  Ag2 Ag 1.00000 0.74853 0.25147 1.00000
  Pd1 Pd 0.07867 0.89797 0.89797 1.00000
  Pd2 Pd 0.20141 0.54621 0.04974 1.00000
  Pd3 Pd 0.20141 0.04974 0.54621 1.00000
  Pd4 Pd 0.59768 0.64195 0.16005 1.00000
  Pd5 Pd 0.59768 0.16005 0.64195 1.00000
  Pd6 Pd 0.16859 0.40007 0.40007 1.00000
  Pd7 Pd 0.83141 0.59993 0.59993 1.00000
  Pd8 Pd 0.40232 0.35805 0.83995 1.00000
  Pd9 Pd 0.40232 0.83995 0.35805 1.00000
  Pd10 Pd 0.79859 0.45379 0.95026 1.00000
  Pd11 Pd 0.79859 0.95026 0.45379 1.00000
  Pd12 Pd 0.92133 0.10203 0.10203 1.00000
  Pt1 Pt 0.34267 0.19764 0.19764 1.00000
  Pt2 Pt 0.75698 0.29982 0.29982 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.24302 0.70018 0.70018 1.00000
  Pt5 Pt 0.65733 0.80236 0.80236 1.00000
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