导航

HEAS Data Platform · 材料科学计算数据库

Cu2PdPt3

Alexandria ALEX

Alex-ID: agm005692722 · 空间群: Fddd (#70)

基础信息

化学式
Cu2PdPt3
Alex-ID
agm005692722
元素数
3
位点数
12
空间群
Fddd (#70)
晶系
orthorhombic
体积
175.08
ų
晶胞参数 a
4.7402
Å
晶胞参数 b
4.7402
Å
晶胞参数 c
8.6802
Å
α 角
100.58
°
β 角
100.58
°
γ 角
108.90
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2PdPt3
Cu
4.00 · 33.3%
Pd
2.00 · 16.7%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.0641
eV/atom
校正后总能量
-64.3226
eV
原始总能量
-64.3226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
18.2160
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_1028_spg15

分解产物

Pd3Pt2 Pd2Pt3 CuPt

计算时间

2023-08-17 12:58:16.820737

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: agm005692722).

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 agm005692722
data_agm005692722
_cell_length_a     4.74021
_cell_length_b     4.74021
_cell_length_c     8.68019
_cell_angle_alpha  100.57980
_cell_angle_beta   100.57980
_cell_angle_gamma  108.90489
_cell_volume       175.07606
_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 0.04254 0.29245 0.08440 1.00000
  Cu2 Cu 0.70755 0.95746 0.41560 1.00000
  Cu3 Cu 0.95746 0.70755 0.91560 1.00000
  Cu4 Cu 0.29245 0.04254 0.58440 1.00000
  Pd1 Pd 0.12480 0.87520 0.25000 1.00000
  Pd2 Pd 0.87520 0.12480 0.75000 1.00000
  Pt1 Pt 0.21099 0.46092 0.42166 1.00000
  Pt2 Pt 0.53908 0.78901 0.07834 1.00000
  Pt3 Pt 0.78901 0.53908 0.57834 1.00000
  Pt4 Pt 0.46092 0.21099 0.92166 1.00000
  Pt5 Pt 0.62525 0.37475 0.25000 1.00000
  Pt6 Pt 0.37475 0.62525 0.75000 1.00000
获取直接链接