Ca3(PdAu2)4

Alexandria ALEX

Alex-ID: agm005704273 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Ca3(PdAu2)4

Alex-ID

agm005704273

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

589.80

Å³

晶胞参数 a

9.4133

晶胞参数 b

9.4133

晶胞参数 c

9.4133

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3(PdAu2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0569

eV/atom

形成能

-0.4825

eV/atom

校正后总能量

-120.4675

原始总能量

-120.4675

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.5365

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

CaPdAu4 Ca2Pd3Au4

计算时间

2023-06-29 17:50:10.323287

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: agm005704273).

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 agm005704273
data_agm005704273
_cell_length_a     9.41326
_cell_length_b     9.41326
_cell_length_c     9.41326
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       589.79977
_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
  Ca1 Ca 0.71753 0.71753 0.28247 1.00000
  Ca2 Ca 0.28247 0.28247 0.71753 1.00000
  Ca3 Ca 0.71753 0.28247 0.28247 1.00000
  Ca4 Ca 0.28247 0.71753 0.71753 1.00000
  Ca5 Ca 0.71753 0.28247 0.71753 1.00000
  Ca6 Ca 0.28247 0.71753 0.28247 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pd7 Pd 0.00000 0.50000 0.00000 1.00000
  Pd8 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.63929 0.12024 0.12024 1.00000
  Au2 Au 0.36071 0.87976 0.87976 1.00000
  Au3 Au 0.12024 0.12024 0.63929 1.00000
  Au4 Au 0.12024 0.12024 0.12024 1.00000
  Au5 Au 0.87976 0.87976 0.36071 1.00000
  Au6 Au 0.87976 0.87976 0.87976 1.00000
  Au7 Au 0.12024 0.63929 0.12024 1.00000
  Au8 Au 0.87976 0.36071 0.87976 1.00000
  Au9 Au 0.00015 0.33328 0.33328 1.00000
  Au10 Au 0.99985 0.66672 0.66672 1.00000
  Au11 Au 0.33328 0.33328 0.00015 1.00000
  Au12 Au 0.33328 0.33328 0.33328 1.00000
  Au13 Au 0.66672 0.66672 0.99985 1.00000
  Au14 Au 0.66672 0.66672 0.66672 1.00000
  Au15 Au 0.33328 0.00015 0.33328 1.00000
  Au16 Au 0.66672 0.99985 0.66672 1.00000

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