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Pt6Rh5

Alexandria ALEX

Alex-ID: agm040133809 · 空间群: P-1 (#2)

基础信息

化学式
Pt6Rh5
Alex-ID
agm040133809
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
164.85
ų
晶胞参数 a
4.7943
Å
晶胞参数 b
6.1969
Å
晶胞参数 c
6.1831
Å
α 角
107.43
°
β 角
97.51
°
γ 角
105.06
°

组成

元素组成(原子分数)
组成信息
化学式
Pt6Rh5
Pt
6.00 · 54.5%
Rh
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-73.2236
eV
原始总能量
-73.2236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
20.0574
总磁矩
-0.0029
μB

其他信息

原型 ID

A5B6_629_spg8

分解产物

Pt3Rh2 PtRh2

计算时间

2024-11-01 03:21:02.425476

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: agm040133809).

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 agm040133809
data_agm040133809
_cell_length_a     4.79428
_cell_length_b     6.19691
_cell_length_c     6.18311
_cell_angle_alpha  107.43129
_cell_angle_beta   97.50722
_cell_angle_gamma  105.06088
_cell_volume       164.85175
_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 0.82012 0.26971 0.36528 1.00000
  Pt2 Pt 0.54890 0.18294 0.90758 1.00000
  Pt3 Pt 0.17988 0.73029 0.63472 1.00000
  Pt4 Pt 0.45110 0.81706 0.09242 1.00000
  Pt5 Pt 0.36282 0.45400 0.27089 1.00000
  Pt6 Pt 0.63718 0.54600 0.72911 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.90956 0.64064 0.18291 1.00000
  Rh3 Rh 0.09044 0.35936 0.81709 1.00000
  Rh4 Rh 0.73068 0.91221 0.54744 1.00000
  Rh5 Rh 0.26932 0.08779 0.45256 1.00000
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