Y2Pd3Au4

Alexandria ALEX

Alex-ID: agm005653907 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y2Pd3Au4

Alex-ID

agm005653907

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

169.77

Å³

晶胞参数 a

4.2551

晶胞参数 b

5.2883

晶胞参数 c

8.6544

α 角

74.65

β 角

75.77

γ 角

66.28

组成

元素组成（原子分数）

组成信息

化学式

Y2Pd3Au4

2.00 · 22.2%

3.00 · 33.3%

4.00 · 44.4%

能量与稳定性

凸包上方能量

0.0354

eV/atom

形成能

-0.6909

eV/atom

校正后总能量

-47.8320

原始总能量

-47.8320

电子结构

间接带隙

0.0000

直接带隙

0.1211

费米能级态密度

3.2221

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_298_spg12

分解产物

YPd3Au2 YAu4 Y2Pd5Au

计算时间

2023-06-29 06:24:36.587537

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: agm005653907).

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 agm005653907
data_agm005653907
_cell_length_a     4.25507
_cell_length_b     5.28829
_cell_length_c     8.65441
_cell_angle_alpha  74.64819
_cell_angle_beta   75.76896
_cell_angle_gamma  66.27730
_cell_volume       169.77071
_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
  Y1 Y 0.32590 0.11583 0.23237 1.00000
  Y2 Y 0.67410 0.88417 0.76763 1.00000
  Pd1 Pd 0.34035 0.76471 0.55460 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65965 0.23529 0.44540 1.00000
  Au1 Au 0.66333 0.56093 0.11242 1.00000
  Au2 Au 0.00987 0.31963 0.66063 1.00000
  Au3 Au 0.99013 0.68037 0.33937 1.00000
  Au4 Au 0.33667 0.43907 0.88758 1.00000

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