Cd2(PdAu2)3

Alexandria ALEX

Alex-ID: agm003347733 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Cd2(PdAu2)3

Alex-ID

agm003347733

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

215.73

Å³

晶胞参数 a

3.9471

晶胞参数 b

3.9471

晶胞参数 c

14.1254

α 角

98.03

β 角

98.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cd2(PdAu2)3

2.00 · 18.2%

3.00 · 27.3%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1913

eV/atom

形成能

-0.0218

eV/atom

校正后总能量

-37.3291

原始总能量

-37.3291

电子结构

间接带隙

0.0000

直接带隙

0.0679

费米能级态密度

3.6145

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_167_spg139

分解产物

CdPd2Au5 CdPdAu2 Cd2(PdAu)3

计算时间

2022-02-02 18:36:02.434560

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: agm003347733).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003347733
data_agm003347733
_cell_length_a     3.94706
_cell_length_b     3.94706
_cell_length_c     14.12543
_cell_angle_alpha  98.03134
_cell_angle_beta   98.03134
_cell_angle_gamma  90.00000
_cell_volume       215.72590
_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 0.34366 0.34366 0.68732 1.00000
  Cd2 Cd 0.65634 0.65634 0.31268 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.85468 0.85468 0.70935 1.00000
  Pd3 Pd 0.14532 0.14532 0.29065 1.00000
  Au1 Au 0.07027 0.57027 0.14054 1.00000
  Au2 Au 0.57027 0.07027 0.14054 1.00000
  Au3 Au 0.92973 0.42973 0.85946 1.00000
  Au4 Au 0.42973 0.92973 0.85946 1.00000
  Au5 Au 0.75666 0.75666 0.51332 1.00000
  Au6 Au 0.24334 0.24334 0.48668 1.00000

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