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Ag2Pd5Pt2

Alexandria ALEX

Alex-ID: agm003315519 · 空间群: Cmce (#64)

基础信息

化学式
Ag2Pd5Pt2
Alex-ID
agm003315519
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
316.53
ų
晶胞参数 a
6.7374
Å
晶胞参数 b
6.7262
Å
晶胞参数 c
7.7523
Å
α 角
115.71
°
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
Ag2Pd5Pt2
Ag
4.00 · 22.2%
Pd
10.00 · 55.6%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3109
eV/atom
形成能
0.2648
eV/atom
校正后总能量
-82.9184
eV
原始总能量
-82.9184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
26.2911
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Pd3Pt2 AgPd

计算时间

2022-01-20 15:33:07.735531

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: agm003315519).

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 agm003315519
data_agm003315519
_cell_length_a     6.73742
_cell_length_b     6.72622
_cell_length_c     7.75228
_cell_angle_alpha  115.71035
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.53219
_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 0.20686 0.41372 1.00000
  Ag2 Ag 0.50000 0.70686 0.41372 1.00000
  Ag3 Ag 0.00000 0.79314 0.58628 1.00000
  Ag4 Ag 0.50000 0.29314 0.58628 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.83882 0.79282 0.26402 1.00000
  Pd4 Pd 0.16118 0.47120 0.26402 1.00000
  Pd5 Pd 0.33882 0.97120 0.26402 1.00000
  Pd6 Pd 0.66118 0.29282 0.26402 1.00000
  Pd7 Pd 0.16118 0.20718 0.73598 1.00000
  Pd8 Pd 0.83882 0.52880 0.73598 1.00000
  Pd9 Pd 0.66118 0.02880 0.73598 1.00000
  Pd10 Pd 0.33882 0.70718 0.73598 1.00000
  Pt1 Pt 0.63606 0.86464 0.00000 1.00000
  Pt2 Pt 0.36394 0.13536 0.00000 1.00000
  Pt3 Pt 0.13606 0.63536 0.00000 1.00000
  Pt4 Pt 0.86394 0.36464 0.00000 1.00000
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