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Ho12NiPt6

Alexandria ALEX

Alex-ID: agm003688024 · 空间群: R-3 (#148)

基础信息

化学式
Ho12NiPt6
Alex-ID
agm003688024
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
516.80
ų
晶胞参数 a
8.1554
Å
晶胞参数 b
8.1554
Å
晶胞参数 c
8.1554
Å
α 角
99.58
°
β 角
99.58
°
γ 角
99.58
°

组成

元素组成(原子分数)
组成信息
化学式
Ho12NiPt6
Ho
12.00 · 63.2%
Ni
1.00 · 5.3%
Pt
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.1105
eV/atom
形成能
-0.8290
eV/atom
校正后总能量
-113.0059
eV
原始总能量
-113.0059
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
18.4429
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_37_spg148

分解产物

Ho5Pt3 Ho2Pt HoNi

计算时间

2022-04-13 03:08:52.070049

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: agm003688024).

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 agm003688024
data_agm003688024
_cell_length_a     8.15537
_cell_length_b     8.15537
_cell_length_c     8.15537
_cell_angle_alpha  99.57596
_cell_angle_beta   99.57596
_cell_angle_gamma  99.57596
_cell_volume       516.79522
_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 0.82277 0.57694 0.41936 1.00000
  Ho2 Ho 0.41936 0.82277 0.57694 1.00000
  Ho3 Ho 0.57694 0.41936 0.82277 1.00000
  Ho4 Ho 0.17723 0.42306 0.58064 1.00000
  Ho5 Ho 0.58064 0.17723 0.42306 1.00000
  Ho6 Ho 0.42306 0.58064 0.17723 1.00000
  Ho7 Ho 0.07015 0.95351 0.31767 1.00000
  Ho8 Ho 0.04649 0.68233 0.92985 1.00000
  Ho9 Ho 0.68233 0.92985 0.04649 1.00000
  Ho10 Ho 0.92985 0.04649 0.68233 1.00000
  Ho11 Ho 0.95351 0.31767 0.07015 1.00000
  Ho12 Ho 0.31767 0.07015 0.95351 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.69469 0.86631 0.38215 1.00000
  Pt2 Pt 0.61785 0.30531 0.13369 1.00000
  Pt3 Pt 0.13369 0.61785 0.30531 1.00000
  Pt4 Pt 0.30531 0.13369 0.61785 1.00000
  Pt5 Pt 0.38215 0.69469 0.86631 1.00000
  Pt6 Pt 0.86631 0.38215 0.69469 1.00000
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