Zn4Bi8Au

Alexandria ALEX

Alex-ID: agm097403175 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Zn4Bi8Au

Alex-ID

agm097403175

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

362.52

Å³

晶胞参数 a

5.2419

晶胞参数 b

8.9320

晶胞参数 c

8.9360

α 角

60.06

β 角

89.25

γ 角

89.28

组成

元素组成（原子分数）

组成信息

化学式

Zn4Bi8Au

4.00 · 30.8%

8.00 · 61.5%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1471

eV/atom

形成能

0.0973

eV/atom

校正后总能量

-38.1733

原始总能量

-38.1733

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.5394

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_543_spg12

分解产物

Zn7Au Zn3Au Bi

计算时间

2025-06-22 18:32:03

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: agm097403175).

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 agm097403175
data_agm097403175
_cell_length_a     5.24192
_cell_length_b     8.93203
_cell_length_c     8.93596
_cell_angle_alpha  60.06094
_cell_angle_beta   89.25215
_cell_angle_gamma  89.27868
_cell_volume       362.51939
_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 0.00019 0.98476 0.01682 1.00000
  Zn2 Zn 0.04909 0.54202 0.00212 1.00000
  Zn3 Zn 0.99676 0.48531 0.51490 1.00000
  Zn4 Zn 0.95361 0.99809 0.45590 1.00000
  Bi1 Bi 0.73345 0.22166 0.13065 1.00000
  Bi2 Bi 0.71259 0.62642 0.20232 1.00000
  Bi3 Bi 0.71845 0.66059 0.67724 1.00000
  Bi4 Bi 0.74693 0.15332 0.65102 1.00000
  Bi5 Bi 0.28867 0.79584 0.37405 1.00000
  Bi6 Bi 0.28169 0.32329 0.33989 1.00000
  Bi7 Bi 0.25421 0.35002 0.84436 1.00000
  Bi8 Bi 0.26423 0.86988 0.77917 1.00000
  Au1 Au 0.50013 0.98879 0.01157 1.00000

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