Hf9(AlGe)10

Alexandria ALEX

Alex-ID: agm008240201 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Hf9(AlGe)10

Alex-ID

agm008240201

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

515.78

Å³

晶胞参数 a

10.0255

晶胞参数 b

10.0255

晶胞参数 c

10.0255

α 角

147.81

β 角

94.52

γ 角

94.30

组成

元素组成（原子分数）

组成信息

化学式

Hf9(AlGe)10

9.00 · 31.0%

10.00 · 34.5%

能量与稳定性

凸包上方能量

0.2028

eV/atom

形成能

-0.2703

eV/atom

校正后总能量

-181.0491

原始总能量

-181.0491

电子结构

间接带隙

0.0000

直接带隙

0.0287

费米能级态密度

13.8923

总磁矩

0.0000

μB

其他信息

原型 ID

A9B10C10_0_spg71

分解产物

Hf2AlGe3 Hf5Ge4 HfAl3

计算时间

2024-05-28 05:38:09.545514

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: agm008240201).

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 agm008240201
data_agm008240201
_cell_length_a     10.02554
_cell_length_b     10.02554
_cell_length_c     10.02554
_cell_angle_alpha  147.81004
_cell_angle_beta   94.51518
_cell_angle_gamma  94.30066
_cell_volume       515.77834
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.81275 0.81275 0.00000 1.00000
  Hf3 Hf 0.18725 0.18725 0.00000 1.00000
  Hf4 Hf 0.18140 0.00000 0.18140 1.00000
  Hf5 Hf 0.81860 0.00000 0.81860 1.00000
  Hf6 Hf 0.01528 0.36849 0.64679 1.00000
  Hf7 Hf 0.98472 0.63151 0.35321 1.00000
  Hf8 Hf 0.72170 0.36849 0.35321 1.00000
  Hf9 Hf 0.27830 0.63151 0.64679 1.00000
  Al1 Al 0.40801 0.00000 0.40801 1.00000
  Al2 Al 0.59199 0.00000 0.59199 1.00000
  Al3 Al 0.21792 0.10728 0.62905 1.00000
  Al4 Al 0.78208 0.41113 0.88936 1.00000
  Al5 Al 0.47823 0.58887 0.37095 1.00000
  Al6 Al 0.52177 0.89272 0.11064 1.00000
  Al7 Al 0.78208 0.89272 0.37095 1.00000
  Al8 Al 0.21792 0.58887 0.11064 1.00000
  Al9 Al 0.52177 0.41113 0.62905 1.00000
  Al10 Al 0.47823 0.10728 0.88936 1.00000
  Ge1 Ge 0.00000 0.25294 0.25294 1.00000
  Ge2 Ge 0.00000 0.74706 0.74706 1.00000
  Ge3 Ge 0.74300 0.24300 0.50000 1.00000
  Ge4 Ge 0.25700 0.75700 0.50000 1.00000
  Ge5 Ge 0.28961 0.50000 0.78961 1.00000
  Ge6 Ge 0.71039 0.50000 0.21039 1.00000
  Ge7 Ge 0.00836 0.79811 0.21025 1.00000
  Ge8 Ge 0.99164 0.20189 0.78975 1.00000
  Ge9 Ge 0.58786 0.79811 0.78975 1.00000
  Ge10 Ge 0.41214 0.20189 0.21025 1.00000

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