Cu3(PdAu)4

Alexandria ALEX

Alex-ID: agm005706325 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Cu3(PdAu)4

Alex-ID

agm005706325

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

178.34

Å³

晶胞参数 a

2.7585

晶胞参数 b

7.3300

晶胞参数 c

9.6500

α 角

112.32

β 角

98.22

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cu3(PdAu)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1331

eV/atom

形成能

0.0387

eV/atom

校正后总能量

-45.9351

原始总能量

-45.9351

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0479

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

PdAu2 Cu4Pd3Au Cu2(PdAu)3

计算时间

2023-06-29 19:46:00.964657

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: agm005706325).

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 agm005706325
data_agm005706325
_cell_length_a     2.75854
_cell_length_b     7.33002
_cell_length_c     9.65004
_cell_angle_alpha  112.31911
_cell_angle_beta   98.21709
_cell_angle_gamma  90.00000
_cell_volume       178.33963
_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
  Cu1 Cu 0.89499 0.89500 0.79001 1.00000
  Cu2 Cu 0.10501 0.10500 0.20999 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.73666 0.23664 0.47326 1.00000
  Pd2 Pd 0.26334 0.76336 0.52674 1.00000
  Pd3 Pd 0.50000 0.80988 0.00001 1.00000
  Pd4 Pd 0.50000 0.19012 0.99999 1.00000
  Au1 Au 0.64622 0.45615 0.29239 1.00000
  Au2 Au 0.35377 0.16373 0.70759 1.00000
  Au3 Au 0.35378 0.54385 0.70761 1.00000
  Au4 Au 0.64623 0.83627 0.29241 1.00000

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