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Hf3Si2Ni7

Alexandria ALEX

Alex-ID: agm024441928 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Hf3Si2Ni7
Alex-ID
agm024441928
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
160.58
ų
晶胞参数 a
8.1247
Å
晶胞参数 b
8.1247
Å
晶胞参数 c
8.1247
Å
α 角
35.37
°
β 角
35.37
°
γ 角
35.37
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Si2Ni7
Hf
3.00 · 25.0%
Si
2.00 · 16.7%
Ni
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1466
eV/atom
形成能
-0.5616
eV/atom
校正后总能量
-87.9328
eV
原始总能量
-87.9328
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
11.2819
总磁矩
0.6210
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

HfSiNi Hf6Si7Ni16 HfNi3

计算时间

2025-05-17 12:41:01

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: agm024441928).

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 agm024441928
data_agm024441928
_cell_length_a     8.12467
_cell_length_b     8.12467
_cell_length_c     8.12467
_cell_angle_alpha  35.37332
_cell_angle_beta   35.37332
_cell_angle_gamma  35.37332
_cell_volume       160.58251
_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 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.14040 0.14040 0.14040 1.00000
  Hf3 Hf 0.85960 0.85960 0.85960 1.00000
  Si1 Si 0.33303 0.33303 0.33303 1.00000
  Si2 Si 0.66697 0.66697 0.66697 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.07899 0.58143 0.58143 1.00000
  Ni3 Ni 0.58143 0.58143 0.07899 1.00000
  Ni4 Ni 0.58143 0.07899 0.58143 1.00000
  Ni5 Ni 0.92101 0.41857 0.41857 1.00000
  Ni6 Ni 0.41857 0.92101 0.41857 1.00000
  Ni7 Ni 0.41857 0.41857 0.92101 1.00000
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