Hf3Al3IrPt2

Alexandria ALEX

Alex-ID: agm033281509 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Hf3Al3IrPt2

Alex-ID

agm033281509

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

314.11

Å³

晶胞参数 a

7.2289

晶胞参数 b

7.2289

晶胞参数 c

6.9409

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

Hf3Al3IrPt2

6.00 · 33.3%

2.00 · 11.1%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.0153

eV/atom

校正后总能量

-142.5428

原始总能量

-142.5428

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.2547

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_125_spg1

分解产物

Hf3Al3IrPt2

计算时间

2025-01-22 05:13:24

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: agm033281509).

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 agm033281509
data_agm033281509
_cell_length_a     7.22888
_cell_length_b     7.22888
_cell_length_c     6.94089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.11425
_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 0.40601 0.39006 0.00000 1.00000
  Hf2 Hf 0.98404 0.59399 0.00000 1.00000
  Hf3 Hf 0.60994 0.01596 0.00000 1.00000
  Hf4 Hf 0.00219 0.60098 0.50000 1.00000
  Hf5 Hf 0.39902 0.40121 0.50000 1.00000
  Hf6 Hf 0.59879 0.99781 0.50000 1.00000
  Al1 Al 0.26314 0.99800 0.74980 1.00000
  Al2 Al 0.73486 0.73686 0.74980 1.00000
  Al3 Al 0.00200 0.26514 0.74980 1.00000
  Al4 Al 0.26314 0.99800 0.25020 1.00000
  Al5 Al 0.73486 0.73686 0.25020 1.00000
  Al6 Al 0.00200 0.26514 0.25020 1.00000
  Ir1 Ir 0.66667 0.33333 0.26024 1.00000
  Ir2 Ir 0.66667 0.33333 0.73976 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.33333 0.66667 0.76665 1.00000
  Pt4 Pt 0.33333 0.66667 0.23335 1.00000

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