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Ag2PdAu4

Alexandria ALEX

Alex-ID: agm005832905 · 空间群: Cccm (#66)

Alexandria Database API

基础信息

化学式
Ag2PdAu4
Alex-ID
agm005832905
元素数
3
位点数
14
空间群
Cccm (#66)
晶系
orthorhombic
体积
270.38
ų
晶胞参数 a
9.4144
Å
晶胞参数 b
9.4144
Å
晶胞参数 c
5.5905
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.93
°

组成

元素组成（原子分数）
组成信息
化学式
Ag2PdAu4
Ag
4.00 · 28.6%
Pd
2.00 · 14.3%
Au
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1734
eV/atom
形成能
0.0931
eV/atom
校正后总能量
-46.7056
eV
原始总能量
-46.7056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
3.7417
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2777_spg66

分解产物

AgPdAu2 Ag2PdAu AgAu6

计算时间

2023-10-14 12:28:06

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: agm005832905).

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 agm005832905
data_agm005832905
_cell_length_a     9.41440
_cell_length_b     9.41439
_cell_length_c     5.59053
_cell_angle_alpha  89.99997
_cell_angle_beta   89.99998
_cell_angle_gamma  146.92882
_cell_volume       270.38110
_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 0.85603 0.00528 1.00000 1.00000
  Ag2 Ag 0.14397 0.99472 0.00000 1.00000
  Ag3 Ag 0.99472 0.14397 0.50000 1.00000
  Ag4 Ag 0.00528 0.85603 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.75000 1.00000
  Pd2 Pd 0.50000 0.50000 0.25000 1.00000
  Au1 Au 0.69221 0.43285 0.00000 1.00000
  Au2 Au 0.30779 0.56715 1.00000 1.00000
  Au3 Au 0.56715 0.30779 0.50000 1.00000
  Au4 Au 0.43285 0.69221 0.50000 1.00000
  Au5 Au 0.00000 0.50000 0.74329 1.00000
  Au6 Au 0.50000 1.00000 0.75671 1.00000
  Au7 Au 1.00000 0.50000 0.25671 1.00000
  Au8 Au 0.50000 0.00000 0.24329 1.00000
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