Ho3NiB7

Alexandria ALEX

Alex-ID: agm005995591 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ho3NiB7

Alex-ID

agm005995591

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

249.56

Å³

晶胞参数 a

3.4147

晶胞参数 b

8.0200

晶胞参数 c

9.3264

α 角

90.00

β 角

90.00

γ 角

102.29

组成

元素组成（原子分数）

组成信息

化学式

Ho3NiB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0634

eV/atom

形成能

-0.5345

eV/atom

校正后总能量

-144.2818

原始总能量

-144.2818

电子结构

间接带隙

0.0000

直接带隙

0.0120

费米能级态密度

9.2017

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C7_38_spg63

分解产物

Ho4NiB14 HoNi HoB2

计算时间

2023-08-11 13:29:58.349915

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: agm005995591).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995591
data_agm005995591
_cell_length_a     3.41469
_cell_length_b     8.02004
_cell_length_c     9.32635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.29146
_cell_volume       249.55624
_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 0.10578 0.21155 0.43848 1.00000
  Ho2 Ho 0.89422 0.78845 0.56152 1.00000
  Ho3 Ho 0.24334 0.48669 0.75000 1.00000
  Ho4 Ho 0.75666 0.51331 0.25000 1.00000
  Ho5 Ho 0.10578 0.21155 0.06152 1.00000
  Ho6 Ho 0.89422 0.78845 0.93848 1.00000
  Ni1 Ni 0.94520 0.89041 0.25000 1.00000
  Ni2 Ni 0.05480 0.10959 0.75000 1.00000
  B1 B 0.46179 0.92357 0.75000 1.00000
  B2 B 0.53821 0.07643 0.25000 1.00000
  B3 B 0.47920 0.95840 0.40714 1.00000
  B4 B 0.52080 0.04160 0.59286 1.00000
  B5 B 0.52080 0.04160 0.90714 1.00000
  B6 B 0.47920 0.95840 0.09286 1.00000
  B7 B 0.36990 0.73980 0.34877 1.00000
  B8 B 0.63010 0.26020 0.65123 1.00000
  B9 B 0.27279 0.54559 0.46766 1.00000
  B10 B 0.72721 0.45441 0.53234 1.00000
  B11 B 0.72721 0.45441 0.96766 1.00000
  B12 B 0.27279 0.54559 0.03234 1.00000
  B13 B 0.36990 0.73980 0.15123 1.00000
  B14 B 0.63010 0.26020 0.84877 1.00000

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