HfGa7Pt3

Alexandria ALEX

Alex-ID: agm022691704 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

HfGa7Pt3

Alex-ID

agm022691704

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

375.38

Å³

晶胞参数 a

7.9125

晶胞参数 b

7.9125

晶胞参数 c

8.3108

α 角

61.42

β 角

118.58

γ 角

120.07

组成

元素组成（原子分数）

组成信息

化学式

HfGa7Pt3

2.00 · 9.1%

14.00 · 63.6%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0584

eV/atom

形成能

-0.5339

eV/atom

校正后总能量

-110.5904

原始总能量

-110.5904

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

8.7446

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_46_spg167

分解产物

Ga2Pt HfGa3 HfGaPt

计算时间

2025-03-11 05:11:53

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: agm022691704).

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 agm022691704
data_agm022691704
_cell_length_a     7.91245
_cell_length_b     7.91245
_cell_length_c     8.31084
_cell_angle_alpha  61.41623
_cell_angle_beta   118.58377
_cell_angle_gamma  120.07489
_cell_volume       375.37717
_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 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.33924 0.57500 0.91054 1.00000
  Ga2 Ga 0.92319 0.35334 0.91025 1.00000
  Ga3 Ga 0.14640 0.15998 0.91063 1.00000
  Ga4 Ga 0.15998 0.14640 0.58937 1.00000
  Ga5 Ga 0.57500 0.33924 0.58946 1.00000
  Ga6 Ga 0.35334 0.92319 0.58975 1.00000
  Ga7 Ga 0.66076 0.42500 0.08946 1.00000
  Ga8 Ga 0.07681 0.64666 0.08975 1.00000
  Ga9 Ga 0.85360 0.84002 0.08937 1.00000
  Ga10 Ga 0.84002 0.85360 0.41063 1.00000
  Ga11 Ga 0.42500 0.66076 0.41054 1.00000
  Ga12 Ga 0.64666 0.07681 0.41025 1.00000
  Ga13 Ga 0.24965 0.24965 0.25000 1.00000
  Ga14 Ga 0.75035 0.75035 0.75000 1.00000
  Pt1 Pt 0.58034 0.58034 0.25000 1.00000
  Pt2 Pt 0.91944 0.24994 0.24958 1.00000
  Pt3 Pt 0.24994 0.91944 0.25042 1.00000
  Pt4 Pt 0.41966 0.41966 0.75000 1.00000
  Pt5 Pt 0.08056 0.75006 0.75042 1.00000
  Pt6 Pt 0.75006 0.08056 0.74958 1.00000

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