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Pd2Pb3Au

Alexandria ALEX

Alex-ID: agm005677176 · 空间群: C2/m (#12)

基础信息

化学式
Pd2Pb3Au
Alex-ID
agm005677176
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
280.44
ų
晶胞参数 a
3.7953
Å
晶胞参数 b
8.6441
Å
晶胞参数 c
9.1504
Å
α 角
106.33
°
β 角
90.00
°
γ 角
102.68
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2Pb3Au
Pd
4.00 · 33.3%
Pb
6.00 · 50.0%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0669
eV/atom
形成能
-0.1364
eV/atom
校正后总能量
-51.2126
eV
原始总能量
-51.2126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0914
eV
费米能级态密度
4.9883
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2251_spg2

分解产物

PbAu PdPb

计算时间

2023-08-24 03:28:20.705569

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: agm005677176).

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 agm005677176
data_agm005677176
_cell_length_a     3.79527
_cell_length_b     8.64413
_cell_length_c     9.15044
_cell_angle_alpha  106.33461
_cell_angle_beta   90.00000
_cell_angle_gamma  102.68137
_cell_volume       280.44056
_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
  Pd1 Pd 0.77679 0.55358 0.40740 1.00000
  Pd2 Pd 0.22321 0.44642 0.59260 1.00000
  Pd3 Pd 0.04726 0.09451 0.15601 1.00000
  Pd4 Pd 0.95274 0.90549 0.84399 1.00000
  Pb1 Pb 0.77815 0.55630 0.84267 1.00000
  Pb2 Pb 0.91406 0.82811 0.28808 1.00000
  Pb3 Pb 0.60648 0.21297 0.39395 1.00000
  Pb4 Pb 0.22185 0.44370 0.15733 1.00000
  Pb5 Pb 0.39352 0.78703 0.60605 1.00000
  Pb6 Pb 0.08594 0.17189 0.71192 1.00000
  Au1 Au 0.58817 0.17634 0.95982 1.00000
  Au2 Au 0.41183 0.82366 0.04018 1.00000
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