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Pt17Rh

Alexandria ALEX

Alex-ID: agm065327355 · 空间群: C2/m (#12)

基础信息

化学式
Pt17Rh
Alex-ID
agm065327355
元素数
2
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
280.36
ų
晶胞参数 a
8.4136
Å
晶胞参数 b
8.4136
Å
晶胞参数 c
4.8630
Å
α 角
73.05
°
β 角
73.05
°
γ 角
59.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pt17Rh
Pt
17.00 · 94.4%
Rh
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
0.0268
eV/atom
校正后总能量
-110.3647
eV
原始总能量
-110.3647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
39.2011
总磁矩
0.0005
μB

其他信息

原型 ID

AB17_1_spg12

分解产物

Pt3Rh2 Pt

计算时间

2024-09-13 12:41:31.361425

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: agm065327355).

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 agm065327355
data_agm065327355
_cell_length_a     8.41359
_cell_length_b     8.41359
_cell_length_c     4.86299
_cell_angle_alpha  73.05203
_cell_angle_beta   73.05203
_cell_angle_gamma  59.86209
_cell_volume       280.36198
_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
  Pt1 Pt 0.16504 0.83496 0.00000 1.00000
  Pt2 Pt 0.83496 0.16504 0.00000 1.00000
  Pt3 Pt 0.33182 0.66818 0.50000 1.00000
  Pt4 Pt 0.66818 0.33182 0.50000 1.00000
  Pt5 Pt 0.99980 0.33172 0.16667 1.00000
  Pt6 Pt 0.33172 0.99980 0.16667 1.00000
  Pt7 Pt 0.66828 0.00020 0.83333 1.00000
  Pt8 Pt 0.00020 0.66828 0.83333 1.00000
  Pt9 Pt 0.16639 0.49999 0.33266 1.00000
  Pt10 Pt 0.50001 0.83361 0.66734 1.00000
  Pt11 Pt 0.49999 0.16639 0.33266 1.00000
  Pt12 Pt 0.83361 0.50001 0.66734 1.00000
  Pt13 Pt 0.50000 0.50000 0.00000 1.00000
  Pt14 Pt 0.16562 0.16562 0.66416 1.00000
  Pt15 Pt 0.83438 0.83438 0.33584 1.00000
  Pt16 Pt 0.66704 0.66704 0.16809 1.00000
  Pt17 Pt 0.33296 0.33296 0.83191 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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