Cd2Pd2AuO6

Alexandria ALEX

Alex-ID: agm004580949 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cd2Pd2AuO6

Alex-ID

agm004580949

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

156.80

Å³

晶胞参数 a

5.8468

晶胞参数 b

5.8468

晶胞参数 c

5.6162

α 角

98.58

β 角

98.58

γ 角

121.02

组成

元素组成（原子分数）

组成信息

化学式

Cd2Pd2AuO6

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2489

eV/atom

形成能

-0.7468

eV/atom

校正后总能量

-53.4742

原始总能量

-49.2605

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2553

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cd(PdO2)3 CdO Cd2Pd(AuO2)3 Au

计算时间

2022-06-24 18:28:58.277239

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: agm004580949).

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 agm004580949
data_agm004580949
_cell_length_a     5.84678
_cell_length_b     5.84678
_cell_length_c     5.61619
_cell_angle_alpha  98.57802
_cell_angle_beta   98.57802
_cell_angle_gamma  121.02104
_cell_volume       156.79567
_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 0.83014 0.16986 0.00000 1.00000
  Cd2 Cd 0.16986 0.83014 0.00000 1.00000
  Pd1 Pd 0.34836 0.65164 0.50000 1.00000
  Pd2 Pd 0.65164 0.34836 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73721 0.73721 0.69365 1.00000
  O2 O 0.99677 0.41373 0.71535 1.00000
  O3 O 0.26279 0.26279 0.30635 1.00000
  O4 O 0.41373 0.99677 0.71535 1.00000
  O5 O 0.00323 0.58627 0.28465 1.00000
  O6 O 0.58627 0.00323 0.28465 1.00000

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