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CdPd6Au5

Alexandria ALEX

Alex-ID: agm068808317 · 空间群: P2/m (#10)

基础信息

化学式
CdPd6Au5
Alex-ID
agm068808317
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
201.10
ų
晶胞参数 a
4.8713
Å
晶胞参数 b
5.8362
Å
晶胞参数 c
7.0943
Å
α 角
90.00
°
β 角
94.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CdPd6Au5
Cd
1.00 · 8.3%
Pd
6.00 · 50.0%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-0.1514
eV/atom
校正后总能量
-50.2847
eV
原始总能量
-50.2847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.9551
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_48_spg12

分解产物

CdPd3Au2 PdAu

计算时间

2025-01-06 20:04:27

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: agm068808317).

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 agm068808317
data_agm068808317
_cell_length_a     4.87128
_cell_length_b     5.83622
_cell_length_c     7.09429
_cell_angle_alpha  90.00000
_cell_angle_beta   94.37961
_cell_angle_gamma  90.00000
_cell_volume       201.10067
_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 0.00000 0.50000 1.00000
  Pd1 Pd 0.16466 0.25031 0.83370 1.00000
  Pd2 Pd 0.16466 0.74969 0.83370 1.00000
  Pd3 Pd 0.50000 0.74975 0.50000 1.00000
  Pd4 Pd 0.50000 0.25025 0.50000 1.00000
  Pd5 Pd 0.83534 0.25031 0.16630 1.00000
  Pd6 Pd 0.83534 0.74969 0.16630 1.00000
  Au1 Au 0.33540 0.50000 0.16812 1.00000
  Au2 Au 0.66355 0.00000 0.83356 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.33645 0.00000 0.16644 1.00000
  Au5 Au 0.66460 0.50000 0.83188 1.00000
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