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Pt2Rh

Alexandria ALEX

Alex-ID: agm034652938 · 空间群: Cmmm (#65)

基础信息

化学式
Pt2Rh
Alex-ID
agm034652938
元素数
2
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
181.93
ų
晶胞参数 a
6.2328
Å
晶胞参数 b
6.2328
Å
晶胞参数 c
7.8334
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.28
°

组成

元素组成(原子分数)
组成信息
化学式
Pt2Rh
Pt
8.00 · 66.7%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
0.0085
eV/atom
校正后总能量
-78.0079
eV
原始总能量
-78.0079
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
21.3649
总磁矩
-0.0016
μB

其他信息

原型 ID

AB2_8345_spg65

分解产物

Pt3Rh2 Pt

计算时间

2024-10-02 01:47:24.834500

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: agm034652938).

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 agm034652938
data_agm034652938
_cell_length_a     6.23278
_cell_length_b     6.23278
_cell_length_c     7.83336
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.28295
_cell_volume       181.93409
_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 0.83445 0.16555 0.00000 1.00000
  Pt2 Pt 0.16555 0.83445 0.00000 1.00000
  Pt3 Pt 0.33408 0.66592 0.74465 1.00000
  Pt4 Pt 0.00000 0.00000 0.25311 1.00000
  Pt5 Pt 0.66592 0.33408 0.25535 1.00000
  Pt6 Pt 0.33408 0.66592 0.25535 1.00000
  Pt7 Pt 0.66592 0.33408 0.74465 1.00000
  Pt8 Pt 0.00000 0.00000 0.74689 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.83375 0.16625 0.50000 1.00000
  Rh4 Rh 0.16625 0.83375 0.50000 1.00000
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