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Cu2Ni3Pd4

Alexandria ALEX

Alex-ID: agm005643684 · 空间群: C2/m (#12)

基础信息

化学式
Cu2Ni3Pd4
Alex-ID
agm005643684
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
119.88
ų
晶胞参数 a
2.6995
Å
晶胞参数 b
7.1916
Å
晶胞参数 c
6.9869
Å
α 角
115.23
°
β 角
101.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2Ni3Pd4
Cu
2.00 · 22.2%
Ni
3.00 · 33.3%
Pd
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0871
eV/atom
形成能
0.0461
eV/atom
校正后总能量
-46.0279
eV
原始总能量
-46.0279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
13.2285
总磁矩
2.7560
μB

其他信息

原型 ID

A2B3C4_775_spg12

分解产物

CuPd2 Ni

计算时间

2023-06-27 18:12:08.832278

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: agm005643684).

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 agm005643684
data_agm005643684
_cell_length_a     2.69955
_cell_length_b     7.19157
_cell_length_c     6.98685
_cell_angle_alpha  115.22520
_cell_angle_beta   101.13888
_cell_angle_gamma  90.00000
_cell_volume       119.87712
_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
  Cu1 Cu 0.66844 0.98864 0.33688 1.00000
  Cu2 Cu 0.33156 0.01136 0.66312 1.00000
  Ni1 Ni 0.14557 0.67089 0.29114 1.00000
  Ni2 Ni 0.85443 0.32911 0.70886 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.48096 0.67175 0.96192 1.00000
  Pd2 Pd 0.19106 0.31686 0.38212 1.00000
  Pd3 Pd 0.51904 0.32825 0.03808 1.00000
  Pd4 Pd 0.80894 0.68314 0.61788 1.00000
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