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Ba4Zn8Au

Alexandria ALEX

Alex-ID: agm097337107 · 空间群: P6/mmm (#191)

基础信息

化学式
Ba4Zn8Au
Alex-ID
agm097337107
元素数
3
位点数
13
空间群
P6/mmm (#191)
晶系
hexagonal
体积
395.95
ų
晶胞参数 a
8.9834
Å
晶胞参数 b
8.9834
Å
晶胞参数 c
5.6653
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4Zn8Au
Ba
4.00 · 30.8%
Zn
8.00 · 61.5%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1556
eV/atom
形成能
-0.1307
eV/atom
校正后总能量
-22.8927
eV
原始总能量
-22.8927
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.6688
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_791_spg191

分解产物

BaZn5 BaZn2 BaAu

计算时间

2025-06-19 23:08:48

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: agm097337107).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097337107
data_agm097337107
_cell_length_a     8.98343
_cell_length_b     8.98343
_cell_length_c     5.66533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.95018
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17275 0.34550 0.50000 1.00000
  Zn2 Zn 0.17275 0.82725 0.50000 1.00000
  Zn3 Zn 0.66667 0.33333 0.50000 1.00000
  Zn4 Zn 0.65450 0.82725 0.50000 1.00000
  Zn5 Zn 0.34550 0.17275 0.50000 1.00000
  Zn6 Zn 0.33333 0.66667 0.50000 1.00000
  Zn7 Zn 0.82725 0.17275 0.50000 1.00000
  Zn8 Zn 0.82725 0.65450 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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