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Hf12Fe6Pb

Alexandria ALEX

Alex-ID: agm006132016 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Hf12Fe6Pb
Alex-ID
agm006132016
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
359.11
ų
晶胞参数 a
7.7556
Å
晶胞参数 b
7.7556
Å
晶胞参数 c
7.7556
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Hf12Fe6Pb
Hf
12.00 · 63.2%
Fe
6.00 · 31.6%
Pb
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1146
eV/atom
形成能
-0.1075
eV/atom
校正后总能量
-175.9680
eV
原始总能量
-175.9680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.5898
总磁矩
4.6967
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

HfFe Hf6FePb2 Hf

计算时间

2023-08-25 17:44:06.761964

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: agm006132016).

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 agm006132016
data_agm006132016
_cell_length_a     7.75565
_cell_length_b     7.75565
_cell_length_c     7.75565
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47121
_cell_volume       359.11412
_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 0.29540 0.09914 0.80374 1.00000
  Hf2 Hf 0.29540 0.49166 0.19626 1.00000
  Hf3 Hf 0.70460 0.50834 0.80374 1.00000
  Hf4 Hf 0.70460 0.90086 0.19626 1.00000
  Hf5 Hf 0.09914 0.80374 0.29540 1.00000
  Hf6 Hf 0.49166 0.19626 0.29540 1.00000
  Hf7 Hf 0.50834 0.80374 0.70460 1.00000
  Hf8 Hf 0.90086 0.19626 0.70460 1.00000
  Hf9 Hf 0.80374 0.29540 0.09914 1.00000
  Hf10 Hf 0.19626 0.29540 0.49166 1.00000
  Hf11 Hf 0.80374 0.70460 0.50834 1.00000
  Hf12 Hf 0.19626 0.70460 0.90086 1.00000
  Fe1 Fe 0.37661 0.50000 0.87661 1.00000
  Fe2 Fe 0.62339 0.50000 0.12339 1.00000
  Fe3 Fe 0.50000 0.87661 0.37661 1.00000
  Fe4 Fe 0.50000 0.12339 0.62339 1.00000
  Fe5 Fe 0.87661 0.37661 0.50000 1.00000
  Fe6 Fe 0.12339 0.62339 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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