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Hf10NiSb5

Alexandria ALEX

Alex-ID: agm005227717 · 空间群: I422 (#97)

Alexandria Database API

基础信息

化学式
Hf10NiSb5
Alex-ID
agm005227717
元素数
3
位点数
16
空间群
I422 (#97)
晶系
tetragonal
体积
335.78
ų
晶胞参数 a
8.2724
Å
晶胞参数 b
8.2724
Å
晶胞参数 c
8.2724
Å
α 角
96.40
°
β 角
96.40
°
γ 角
141.01
°

组成

元素组成（原子分数）
组成信息
化学式
Hf10NiSb5
Hf
10.00 · 62.5%
Ni
1.00 · 6.3%
Sb
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.4889
eV/atom
校正后总能量
-133.7524
eV
原始总能量
-133.7524
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
10.1027
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C10_2_spg97

分解产物

Hf7Sb4 Hf6NiSb2 HfSb

计算时间

2023-05-07 07:46:43.804103

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: agm005227717).

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 agm005227717
data_agm005227717
_cell_length_a     8.27240
_cell_length_b     8.27240
_cell_length_c     8.27240
_cell_angle_alpha  96.39516
_cell_angle_beta   96.39516
_cell_angle_gamma  141.00764
_cell_volume       335.77801
_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 0.68251 0.97459 0.14134 1.00000
  Hf2 Hf 0.83325 0.54117 0.85866 1.00000
  Hf3 Hf 0.16675 0.02541 0.70792 1.00000
  Hf4 Hf 0.31749 0.45883 0.29208 1.00000
  Hf5 Hf 0.97459 0.83325 0.29208 1.00000
  Hf6 Hf 0.54117 0.68251 0.70792 1.00000
  Hf7 Hf 0.02541 0.31749 0.85866 1.00000
  Hf8 Hf 0.45883 0.16675 0.14134 1.00000
  Hf9 Hf 0.00000 0.50000 0.50000 1.00000
  Hf10 Hf 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.08539 0.58539 0.17078 1.00000
  Sb2 Sb 0.41461 0.91461 0.82922 1.00000
  Sb3 Sb 0.58539 0.41461 0.50000 1.00000
  Sb4 Sb 0.91461 0.08539 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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