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Ho3Ni13B2

Alexandria ALEX

Alex-ID: agm005226879 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Ho3Ni13B2
Alex-ID
agm005226879
元素数
3
位点数
18
空间群
P6/mmm (#191)
晶系
hexagonal
体积
230.02
ų
晶胞参数 a
4.9363
Å
晶胞参数 b
4.9363
Å
晶胞参数 c
10.9006
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3Ni13B2
Ho
3.00 · 16.7%
Ni
13.00 · 72.2%
B
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-0.4358
eV/atom
校正后总能量
-110.1257
eV
原始总能量
-110.1257
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
15.2092
总磁矩
2.0915
μB

其他信息

原型 ID

A2B3C13_1_spg191

分解产物

HoNi4B HoNi5

计算时间

2023-05-07 12:13:54.979706

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: agm005226879).

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 agm005226879
data_agm005226879
_cell_length_a     4.93626
_cell_length_b     4.93626
_cell_length_c     10.90055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.02477
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.67091 1.00000
  Ho3 Ho 0.00000 0.00000 0.32909 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Ni4 Ni 0.66667 0.33333 0.68084 1.00000
  Ni5 Ni 0.33333 0.66667 0.68084 1.00000
  Ni6 Ni 0.33333 0.66667 0.31916 1.00000
  Ni7 Ni 0.66667 0.33333 0.31916 1.00000
  Ni8 Ni 0.50000 0.50000 0.86676 1.00000
  Ni9 Ni 0.50000 0.00000 0.86676 1.00000
  Ni10 Ni 0.00000 0.50000 0.86676 1.00000
  Ni11 Ni 0.50000 0.50000 0.13324 1.00000
  Ni12 Ni 0.50000 0.00000 0.13324 1.00000
  Ni13 Ni 0.00000 0.50000 0.13324 1.00000
  B1 B 0.66667 0.33333 0.00000 1.00000
  B2 B 0.33333 0.66667 0.00000 1.00000
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