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Hf12FeGe6

Alexandria ALEX

Alex-ID: agm003687362 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Hf12FeGe6
Alex-ID
agm003687362
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
411.13
ų
晶胞参数 a
7.5745
Å
晶胞参数 b
7.5745
Å
晶胞参数 c
7.5745
Å
α 角
100.19
°
β 角
100.19
°
γ 角
100.19
°

组成

元素组成（原子分数）
组成信息
化学式
Hf12FeGe6
Hf
12.00 · 63.2%
Fe
1.00 · 5.3%
Ge
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.4192
eV/atom
形成能
-0.2234
eV/atom
校正后总能量
-159.8531
eV
原始总能量
-159.8531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0394
eV
费米能级态密度
12.7874
总磁矩
-0.0001
μB

其他信息

原型 ID

AB6C12_44_spg148

分解产物

Hf2Fe3Ge Hf2Ge

计算时间

2022-04-12 20:49:56.648268

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: agm003687362).

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 agm003687362
data_agm003687362
_cell_length_a     7.57446
_cell_length_b     7.57446
_cell_length_c     7.57446
_cell_angle_alpha  100.18828
_cell_angle_beta   100.18828
_cell_angle_gamma  100.18828
_cell_volume       411.13337
_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 0.81327 0.58334 0.44887 1.00000
  Hf2 Hf 0.44887 0.81327 0.58334 1.00000
  Hf3 Hf 0.58334 0.44887 0.81327 1.00000
  Hf4 Hf 0.18673 0.41666 0.55113 1.00000
  Hf5 Hf 0.55113 0.18673 0.41666 1.00000
  Hf6 Hf 0.41666 0.55113 0.18673 1.00000
  Hf7 Hf 0.05837 0.98115 0.31664 1.00000
  Hf8 Hf 0.01885 0.68336 0.94163 1.00000
  Hf9 Hf 0.68336 0.94163 0.01885 1.00000
  Hf10 Hf 0.94163 0.01885 0.68336 1.00000
  Hf11 Hf 0.98115 0.31664 0.05837 1.00000
  Hf12 Hf 0.31664 0.05837 0.98115 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.68461 0.87188 0.35787 1.00000
  Ge2 Ge 0.64213 0.31539 0.12812 1.00000
  Ge3 Ge 0.12812 0.64213 0.31539 1.00000
  Ge4 Ge 0.31539 0.12812 0.64213 1.00000
  Ge5 Ge 0.35787 0.68461 0.87188 1.00000
  Ge6 Ge 0.87188 0.35787 0.68461 1.00000
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