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Ho12InNi6

Alexandria ALEX

Alex-ID: agm003694271 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Ho12InNi6
Alex-ID
agm003694271
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
449.83
ų
晶胞参数 a
8.3603
Å
晶胞参数 b
8.3603
Å
晶胞参数 c
8.3603
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
Ho12InNi6
Ho
12.00 · 63.2%
In
1.00 · 5.3%
Ni
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-0.3742
eV/atom
校正后总能量
-99.5248
eV
原始总能量
-99.5248
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
19.6839
总磁矩
0.0002
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Ho12InNi5 Ho4InNi HoNi

计算时间

2022-04-13 02:51:49.347967

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: agm003694271).

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 agm003694271
data_agm003694271
_cell_length_a     8.36032
_cell_length_b     8.36032
_cell_length_c     8.36032
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       449.82872
_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
  Ho1 Ho 0.30277 0.11538 0.81260 1.00000
  Ho2 Ho 0.30277 0.49017 0.18740 1.00000
  Ho3 Ho 0.69723 0.50983 0.81260 1.00000
  Ho4 Ho 0.69723 0.88462 0.18740 1.00000
  Ho5 Ho 0.11538 0.81260 0.30277 1.00000
  Ho6 Ho 0.49017 0.18740 0.30277 1.00000
  Ho7 Ho 0.50983 0.81260 0.69723 1.00000
  Ho8 Ho 0.88462 0.18740 0.69723 1.00000
  Ho9 Ho 0.81260 0.30277 0.11538 1.00000
  Ho10 Ho 0.18740 0.30277 0.49017 1.00000
  Ho11 Ho 0.81260 0.69723 0.50983 1.00000
  Ho12 Ho 0.18740 0.69723 0.88462 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.37668 0.50000 0.87668 1.00000
  Ni2 Ni 0.62332 0.50000 0.12332 1.00000
  Ni3 Ni 0.50000 0.87668 0.37668 1.00000
  Ni4 Ni 0.50000 0.12332 0.62332 1.00000
  Ni5 Ni 0.87668 0.37668 0.50000 1.00000
  Ni6 Ni 0.12332 0.62332 0.50000 1.00000
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