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Cd2Pd8Pt3

Alexandria ALEX

Alex-ID: agm018480682 · 空间群: P-1 (#2)

基础信息

化学式
Cd2Pd8Pt3
Alex-ID
agm018480682
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
208.08
ų
晶胞参数 a
4.8652
Å
晶胞参数 b
6.3738
Å
晶胞参数 c
7.4603
Å
α 角
95.30
°
β 角
108.29
°
γ 角
105.21
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2Pd8Pt3
Cd
2.00 · 15.4%
Pd
8.00 · 61.5%
Pt
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.1483
eV/atom
校正后总能量
-63.5820
eV
原始总能量
-63.5820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
21.0151
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C8_201_spg12

分解产物

PdPt4 Cd2Pd7 Pd2Pt3

计算时间

2025-01-01 02:18:09

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: agm018480682).

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 agm018480682
data_agm018480682
_cell_length_a     4.86521
_cell_length_b     6.37381
_cell_length_c     7.46029
_cell_angle_alpha  95.29862
_cell_angle_beta   108.28503
_cell_angle_gamma  105.21335
_cell_volume       208.07595
_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 0.34687 0.69033 0.23397 1.00000
  Cd2 Cd 0.65313 0.30967 0.76603 1.00000
  Pd1 Pd 0.18727 0.38079 0.45939 1.00000
  Pd2 Pd 0.81273 0.61921 0.54061 1.00000
  Pd3 Pd 0.96433 0.92512 0.30903 1.00000
  Pd4 Pd 0.03567 0.07488 0.69097 1.00000
  Pd5 Pd 0.41902 0.84177 0.61593 1.00000
  Pd6 Pd 0.72869 0.45755 0.15274 1.00000
  Pd7 Pd 0.27131 0.54245 0.84726 1.00000
  Pd8 Pd 0.58098 0.15823 0.38407 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.11566 0.22199 0.07755 1.00000
  Pt3 Pt 0.88434 0.77801 0.92245 1.00000
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