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Ni5RuPt8

Alexandria ALEX

Alex-ID: agm003680974 · 空间群: I-4 (#82)

基础信息

化学式
Ni5RuPt8
Alex-ID
agm003680974
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
207.39
ų
晶胞参数 a
6.4586
Å
晶胞参数 b
6.4586
Å
晶胞参数 c
6.4586
Å
α 角
109.61
°
β 角
109.20
°
γ 角
109.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ni5RuPt8
Ni
5.00 · 35.7%
Ru
1.00 · 7.1%
Pt
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2879
eV/atom
形成能
0.2241
eV/atom
校正后总能量
-83.7616
eV
原始总能量
-83.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
23.3760
总磁矩
6.3351
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

NiPt4 RuPt NiPt

计算时间

2022-04-28 09:51:27.063795

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: agm003680974).

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 agm003680974
data_agm003680974
_cell_length_a     6.45856
_cell_length_b     6.45856
_cell_length_c     6.45856
_cell_angle_alpha  109.60575
_cell_angle_beta   109.20250
_cell_angle_gamma  109.60575
_cell_volume       207.38501
_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
  Ni1 Ni 0.02748 0.31910 0.11565 1.00000
  Ni2 Ni 0.88435 0.91183 0.20345 1.00000
  Ni3 Ni 0.79655 0.68090 0.70838 1.00000
  Ni4 Ni 0.50000 0.00000 0.50000 1.00000
  Ni5 Ni 0.29162 0.08817 0.97252 1.00000
  Ru1 Ru 0.25000 0.50000 0.75000 1.00000
  Pt1 Pt 0.13917 0.72073 0.07104 1.00000
  Pt2 Pt 0.92896 0.06812 0.64968 1.00000
  Pt3 Pt 0.75514 0.26564 0.35377 1.00000
  Pt4 Pt 0.64623 0.40137 0.91187 1.00000
  Pt5 Pt 0.51050 0.59863 0.24486 1.00000
  Pt6 Pt 0.58156 0.93188 0.86083 1.00000
  Pt7 Pt 0.35032 0.27927 0.41844 1.00000
  Pt8 Pt 0.08813 0.73436 0.48950 1.00000
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