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CdPd6Pt

Alexandria ALEX

Alex-ID: agm005740293 · 空间群: C2/m (#12)

基础信息

化学式
CdPd6Pt
Alex-ID
agm005740293
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
126.78
ų
晶胞参数 a
4.0088
Å
晶胞参数 b
4.8625
Å
晶胞参数 c
7.4532
Å
α 角
78.25
°
β 角
74.40
°
γ 角
65.66
°

组成

元素组成(原子分数)
组成信息
化学式
CdPd6Pt
Cd
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-0.1297
eV/atom
校正后总能量
-39.2064
eV
原始总能量
-39.2064
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
14.9078
总磁矩
0.0008
μB

其他信息

原型 ID

ABC6_274_spg12

分解产物

Pd3Pt2 Cd2Pd7 Pd

计算时间

2023-07-25 01:07:45.643148

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: agm005740293).

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 agm005740293
data_agm005740293
_cell_length_a     4.00884
_cell_length_b     4.86252
_cell_length_c     7.45316
_cell_angle_alpha  78.24825
_cell_angle_beta   74.39892
_cell_angle_gamma  65.65575
_cell_volume       126.77514
_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
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.24807 0.87436 0.62952 1.00000
  Pd2 Pd 0.50154 0.24414 0.75279 1.00000
  Pd3 Pd 0.25156 0.37556 0.12132 1.00000
  Pd4 Pd 0.49846 0.75586 0.24721 1.00000
  Pd5 Pd 0.75193 0.12564 0.37048 1.00000
  Pd6 Pd 0.74844 0.62444 0.87868 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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