导航

HEAS Data Platform · 材料科学计算数据库

Al6Pt8Rh

Alexandria ALEX

Alex-ID: agm072139180 · 空间群: P-1 (#2)

基础信息

化学式
Al6Pt8Rh
Alex-ID
agm072139180
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
238.15
ų
晶胞参数 a
6.3019
Å
晶胞参数 b
6.6218
Å
晶胞参数 c
7.1807
Å
α 角
62.45
°
β 角
67.96
°
γ 角
67.50
°

组成

元素组成(原子分数)
组成信息
化学式
Al6Pt8Rh
Al
6.00 · 40.0%
Pt
8.00 · 53.3%
Rh
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0672
eV/atom
形成能
-0.8621
eV/atom
校正后总能量
-91.4608
eV
原始总能量
-91.4608
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
4.2407
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Al3Pt5 AlPt AlRh

计算时间

2024-10-05 04:09:50.995228

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: agm072139180).

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 agm072139180
data_agm072139180
_cell_length_a     6.30187
_cell_length_b     6.62177
_cell_length_c     7.18067
_cell_angle_alpha  62.45388
_cell_angle_beta   67.95994
_cell_angle_gamma  67.49826
_cell_volume       238.15280
_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
  Al1 Al 0.40484 0.06426 0.72264 1.00000
  Al2 Al 0.74975 0.39232 0.05156 1.00000
  Al3 Al 0.07753 0.73493 0.37913 1.00000
  Al4 Al 0.59516 0.93574 0.27736 1.00000
  Al5 Al 0.25025 0.60768 0.94844 1.00000
  Al6 Al 0.92247 0.26507 0.62087 1.00000
  Pt1 Pt 0.33519 0.33338 0.33278 1.00000
  Pt2 Pt 0.66481 0.66662 0.66722 1.00000
  Pt3 Pt 0.45839 0.77251 0.09587 1.00000
  Pt4 Pt 0.12080 0.44554 0.75866 1.00000
  Pt5 Pt 0.78715 0.10631 0.43151 1.00000
  Pt6 Pt 0.54161 0.22749 0.90413 1.00000
  Pt7 Pt 0.87920 0.55446 0.24134 1.00000
  Pt8 Pt 0.21285 0.89369 0.56849 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
获取直接链接