Cu5(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005648702 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Cu5(Pd3Pt)2

Alex-ID

agm005648702

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

377.94

Å³

晶胞参数 a

2.7225

晶胞参数 b

8.9657

晶胞参数 c

15.4839

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cu5(Pd3Pt)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.1107

eV/atom

形成能

0.0242

eV/atom

校正后总能量

-127.6362

原始总能量

-127.6362

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.5882

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

Cu2PdPt CuPd3 CuPt

计算时间

2023-06-19 17:03:40.156200

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: agm005648702).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005648702
data_agm005648702
_cell_length_a     2.72246
_cell_length_b     8.96568
_cell_length_c     15.48388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.94141
_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 0.50000 0.29413 0.45184 1.00000
  Cu2 Cu 0.50000 0.70587 0.54816 1.00000
  Cu3 Cu 0.50000 0.79413 0.04816 1.00000
  Cu4 Cu 0.50000 0.20587 0.95184 1.00000
  Cu5 Cu 0.50000 0.59358 0.27270 1.00000
  Cu6 Cu 0.50000 0.40642 0.72730 1.00000
  Cu7 Cu 0.50000 0.09358 0.22730 1.00000
  Cu8 Cu 0.50000 0.90642 0.77270 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.08014 0.36834 1.00000
  Pd2 Pd 0.00000 0.91986 0.63166 1.00000
  Pd3 Pd 0.00000 0.58014 0.13166 1.00000
  Pd4 Pd 0.00000 0.41986 0.86834 1.00000
  Pd5 Pd 0.50000 0.30979 0.12026 1.00000
  Pd6 Pd 0.50000 0.69021 0.87974 1.00000
  Pd7 Pd 0.50000 0.80979 0.37974 1.00000
  Pd8 Pd 0.50000 0.19021 0.62026 1.00000
  Pd9 Pd 0.00000 0.54853 0.41892 1.00000
  Pd10 Pd 0.00000 0.45147 0.58108 1.00000
  Pd11 Pd 0.00000 0.04853 0.08108 1.00000
  Pd12 Pd 0.00000 0.95147 0.91892 1.00000
  Pt1 Pt 0.00000 0.34297 0.28241 1.00000
  Pt2 Pt 0.00000 0.65703 0.71759 1.00000
  Pt3 Pt 0.00000 0.84297 0.21759 1.00000
  Pt4 Pt 0.00000 0.15703 0.78241 1.00000

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