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Pd2(PtRh)3

Alexandria ALEX

Alex-ID: agm005577321 · 空间群: C2/m (#12)

基础信息

化学式
Pd2(PtRh)3
Alex-ID
agm005577321
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
120.12
ų
晶胞参数 a
4.7900
Å
晶胞参数 b
4.7819
Å
晶胞参数 c
6.2078
Å
α 角
104.95
°
β 角
104.99
°
γ 角
109.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2(PtRh)3
Pd
2.00 · 25.0%
Pt
3.00 · 37.5%
Rh
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
0.0282
eV/atom
校正后总能量
-50.4784
eV
原始总能量
-50.4784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
16.4478
总磁矩
-0.0094
μB

其他信息

原型 ID

A2B3C3_147_spg12

分解产物

PtRh6 Pd2Pt3 Pd3Pt2

计算时间

2023-06-06 04:26:40.429799

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: agm005577321).

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 agm005577321
data_agm005577321
_cell_length_a     4.78999
_cell_length_b     4.78193
_cell_length_c     6.20779
_cell_angle_alpha  104.94642
_cell_angle_beta   104.98908
_cell_angle_gamma  109.27161
_cell_volume       120.11839
_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 0.75116 0.75118 0.50245 1.00000
  Pd2 Pd 0.24884 0.24882 0.49755 1.00000
  Pt1 Pt 0.87432 0.37428 0.74891 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.12568 0.62572 0.25109 1.00000
  Rh1 Rh 0.37878 0.87882 0.75800 1.00000
  Rh2 Rh 0.62122 0.12118 0.24200 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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