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Ni4Pd10Pt

Alexandria ALEX

Alex-ID: agm005995558 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Ni4Pd10Pt
Alex-ID
agm005995558
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
250.32
ų
晶胞参数 a
5.8645
Å
晶胞参数 b
7.1612
Å
晶胞参数 c
7.1612
Å
α 角
80.35
°
β 角
65.83
°
γ 角
65.83
°

组成

元素组成（原子分数）
组成信息
化学式
Ni4Pd10Pt
Ni
4.00 · 26.7%
Pd
10.00 · 66.7%
Pt
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.3629
eV/atom
形成能
0.3465
eV/atom
校正后总能量
-75.9543
eV
原始总能量
-75.9543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
24.3366
总磁矩
8.1652
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Ni3Pt Ni Pd

计算时间

2023-08-08 09:55:34.099051

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: agm005995558).

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 agm005995558
data_agm005995558
_cell_length_a     5.86450
_cell_length_b     7.16115
_cell_length_c     7.16115
_cell_angle_alpha  80.34807
_cell_angle_beta   65.82871
_cell_angle_gamma  65.82871
_cell_volume       250.32029
_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 0.40219 0.79620 0.39943 1.00000
  Ni2 Ni 0.80161 0.60057 0.79620 1.00000
  Ni3 Ni 0.19839 0.39943 0.20380 1.00000
  Ni4 Ni 0.59781 0.20380 0.60057 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.63792 0.31133 0.89695 1.00000
  Pd3 Pd 0.05075 0.10305 0.31133 1.00000
  Pd4 Pd 0.46514 0.89695 0.68867 1.00000
  Pd5 Pd 0.84619 0.68867 0.10305 1.00000
  Pd6 Pd 0.36208 0.68867 0.10305 1.00000
  Pd7 Pd 0.75000 0.50000 0.50000 1.00000
  Pd8 Pd 0.15381 0.31133 0.89695 1.00000
  Pd9 Pd 0.53486 0.10305 0.31133 1.00000
  Pd10 Pd 0.94925 0.89695 0.68867 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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