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Ni2Pt3Rh

Alexandria ALEX

Alex-ID: agm005663191 · 空间群: Cmmm (#65)

基础信息

化学式
Ni2Pt3Rh
Alex-ID
agm005663191
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
167.72
ų
晶胞参数 a
3.8596
Å
晶胞参数 b
6.1069
Å
晶胞参数 c
7.5000
Å
α 角
90.00
°
β 角
89.99
°
γ 角
71.58
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2Pt3Rh
Ni
4.00 · 33.3%
Pt
6.00 · 50.0%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0207
eV/atom
形成能
-0.0391
eV/atom
校正后总能量
-74.8354
eV
原始总能量
-74.8354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
22.5372
总磁矩
4.9624
μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

PtRh6 NiPt4 NiPt

计算时间

2023-08-29 17:59:05.088873

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: agm005663191).

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 agm005663191
data_agm005663191
_cell_length_a     3.85963
_cell_length_b     6.10694
_cell_length_c     7.50003
_cell_angle_alpha  89.99739
_cell_angle_beta   89.99174
_cell_angle_gamma  71.57859
_cell_volume       167.72145
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33291 0.33418 0.50000 1.00000
  Ni4 Ni 0.66709 0.66582 0.50000 1.00000
  Pt1 Pt 0.83483 0.33137 0.74148 1.00000
  Pt2 Pt 0.49953 0.00000 0.25939 1.00000
  Pt3 Pt 0.16517 0.66863 0.25852 1.00000
  Pt4 Pt 0.83380 0.33137 0.25852 1.00000
  Pt5 Pt 0.16620 0.66863 0.74148 1.00000
  Pt6 Pt 0.50047 1.00000 0.74061 1.00000
  Rh1 Rh 0.33567 0.32866 0.00000 1.00000
  Rh2 Rh 0.66433 0.67134 1.00000 1.00000
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