导航

HEAS Data Platform · 材料科学计算数据库

Pd4Pt3Rh2

Alexandria ALEX

Alex-ID: agm003336720 · 空间群: Fmmm (#69)

基础信息

化学式
Pd4Pt3Rh2
Alex-ID
agm003336720
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
144.22
ų
晶胞参数 a
5.3846
Å
晶胞参数 b
5.3846
Å
晶胞参数 c
6.5406
Å
α 角
100.25
°
β 角
100.25
°
γ 角
124.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pd4Pt3Rh2
Pd
4.00 · 44.4%
Pt
3.00 · 33.3%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2816
eV/atom
形成能
0.2530
eV/atom
校正后总能量
-51.4612
eV
原始总能量
-51.4612
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
16.2917
总磁矩
3.4494
μB

其他信息

原型 ID

A2B3C4_280_spg69

分解产物

PtRh6 Pd3Pt2

计算时间

2022-01-30 02:00:19.450013

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: agm003336720).

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 agm003336720
data_agm003336720
_cell_length_a     5.38459
_cell_length_b     5.38459
_cell_length_c     6.54062
_cell_angle_alpha  100.24827
_cell_angle_beta   100.24827
_cell_angle_gamma  124.59546
_cell_volume       144.22140
_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 0.94875 0.66823 0.61698 1.00000
  Pd2 Pd 0.66823 0.94875 0.61698 1.00000
  Pd3 Pd 0.05125 0.33177 0.38302 1.00000
  Pd4 Pd 0.33177 0.05125 0.38302 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.60976 0.60976 0.21951 1.00000
  Rh2 Rh 0.39024 0.39024 0.78049 1.00000
获取直接链接