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Cu2PdPt6

Alexandria ALEX

Alex-ID: agm005659538 · 空间群: C2/m (#12)

基础信息

化学式
Cu2PdPt6
Alex-ID
agm005659538
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
138.67
ų
晶胞参数 a
2.7101
Å
晶胞参数 b
7.8049
Å
晶胞参数 c
6.9223
Å
α 角
77.11
°
β 角
78.71
°
γ 角
80.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2PdPt6
Cu
2.00 · 22.2%
Pd
1.00 · 11.1%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1540
eV/atom
形成能
0.0745
eV/atom
校正后总能量
-49.3706
eV
原始总能量
-49.3706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0266
eV
费米能级态密度
13.2042
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_718_spg12

分解产物

PdPt4 CuPt

计算时间

2023-07-06 22:54:37.674685

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: agm005659538).

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 agm005659538
data_agm005659538
_cell_length_a     2.71013
_cell_length_b     7.80495
_cell_length_c     6.92234
_cell_angle_alpha  77.10596
_cell_angle_beta   78.71138
_cell_angle_gamma  80.00190
_cell_volume       138.67175
_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 0.12174 0.94457 0.81196 1.00000
  Cu2 Cu 0.87826 0.05543 0.18804 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.75968 0.63654 0.84411 1.00000
  Pt2 Pt 0.24032 0.36346 0.15589 1.00000
  Pt3 Pt 0.05567 0.73388 0.15479 1.00000
  Pt4 Pt 0.34647 0.82954 0.47752 1.00000
  Pt5 Pt 0.94433 0.26612 0.84521 1.00000
  Pt6 Pt 0.65353 0.17046 0.52248 1.00000
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