Hf3Al3Si2Au

Alexandria ALEX

Alex-ID: agm002368356 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Hf3Al3Si2Au

Alex-ID

agm002368356

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

154.26

Å³

晶胞参数 a

3.7887

晶胞参数 b

6.8567

晶胞参数 c

6.8567

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf3Al3Si2Au

3.00 · 33.3%

2.00 · 22.2%

1.00 · 11.1%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.1154

eV/atom

形成能

-0.5153

eV/atom

校正后总能量

-59.8580

原始总能量

-59.8580

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.4017

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

Hf2Al5Au Hf2Al3Au Al2Au HfSi

计算时间

2019-06-21 21:09:21

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: agm002368356).

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 agm002368356
data_agm002368356
_cell_length_a     3.78865
_cell_length_b     6.85672
_cell_length_c     6.85672
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.25830
_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
  Hf1 Hf 0.00000 0.00000 0.59193 1.00000
  Hf2 Hf 0.00000 0.59193 0.00000 1.00000
  Hf3 Hf 0.00000 0.40807 0.40807 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.73778 0.73778 1.00000
  Al2 Al 0.50000 0.26222 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.26222 1.00000

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