Zn2(PdAu)5

Alexandria ALEX

Alex-ID: agm005652133 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Zn2(PdAu)5

Alex-ID

agm005652133

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

194.51

Å³

晶胞参数 a

4.0130

晶胞参数 b

8.3792

晶胞参数 c

6.4519

α 角

72.98

β 角

71.88

γ 角

76.15

组成

元素组成（原子分数）

组成信息

化学式

Zn2(PdAu)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0468

eV/atom

形成能

-0.2234

eV/atom

校正后总能量

-47.5883

原始总能量

-47.5883

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.0781

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

PdAu3 ZnPd2Au

计算时间

2023-06-19 14:02:25.077143

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: agm005652133).

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

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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 agm005652133
data_agm005652133
_cell_length_a     4.01300
_cell_length_b     8.37919
_cell_length_c     6.45188
_cell_angle_alpha  72.98274
_cell_angle_beta   71.88080
_cell_angle_gamma  76.14518
_cell_volume       194.51495
_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
  Zn1 Zn 0.84201 0.49682 0.81917 1.00000
  Zn2 Zn 0.15799 0.50318 0.18083 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.40417 0.26992 0.92173 1.00000
  Pd3 Pd 0.33404 0.00044 0.33147 1.00000
  Pd4 Pd 0.66596 0.99956 0.66853 1.00000
  Pd5 Pd 0.59583 0.73008 0.07827 1.00000
  Au1 Au 0.91892 0.74934 0.41281 1.00000
  Au2 Au 0.25167 0.74018 0.75649 1.00000
  Au3 Au 0.74833 0.25982 0.24351 1.00000
  Au4 Au 0.08108 0.25066 0.58719 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000

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