In(Ni11B3)2

Alexandria ALEX

Alex-ID: agm003238293 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

In(Ni11B3)2

Alex-ID

agm003238293

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

292.11

Å³

晶胞参数 a

7.4477

晶胞参数 b

7.4477

晶胞参数 c

7.4477

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

In(Ni11B3)2

1.00 · 3.4%

22.00 · 75.9%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.0693

eV/atom

形成能

-0.1684

eV/atom

校正后总能量

-174.9618

原始总能量

-174.9618

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

30.9739

总磁矩

1.1233

μB

其他信息

原型 ID

AB6C22_1_spg225

分解产物

Ni3B In2(Ni7B2)3 Ni

计算时间

2021-12-14 23:12:30.013580

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: agm003238293).

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 agm003238293
data_agm003238293
_cell_length_a     7.44766
_cell_length_b     7.44766
_cell_length_c     7.44766
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       292.10845
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.85471 0.38176 0.38176 1.00000
  Ni2 Ni 0.38176 0.85471 0.38176 1.00000
  Ni3 Ni 0.38176 0.38176 0.38176 1.00000
  Ni4 Ni 0.38176 0.38176 0.85471 1.00000
  Ni5 Ni 0.14529 0.61824 0.61824 1.00000
  Ni6 Ni 0.61824 0.14529 0.61824 1.00000
  Ni7 Ni 0.61824 0.61824 0.61824 1.00000
  Ni8 Ni 0.61824 0.61824 0.14529 1.00000
  Ni9 Ni 0.00000 0.00000 0.34338 1.00000
  Ni10 Ni 0.65662 0.00000 0.34338 1.00000
  Ni11 Ni 0.00000 0.65662 0.34338 1.00000
  Ni12 Ni 0.65662 0.34338 0.00000 1.00000
  Ni13 Ni 0.00000 0.34338 0.00000 1.00000
  Ni14 Ni 0.00000 0.34338 0.65662 1.00000
  Ni15 Ni 0.34338 0.65662 0.00000 1.00000
  Ni16 Ni 0.34338 0.00000 0.65662 1.00000
  Ni17 Ni 0.34338 0.00000 0.00000 1.00000
  Ni18 Ni 0.00000 0.00000 0.65662 1.00000
  Ni19 Ni 0.00000 0.65662 0.00000 1.00000
  Ni20 Ni 0.65662 0.00000 0.00000 1.00000
  Ni21 Ni 0.75000 0.75000 0.75000 1.00000
  Ni22 Ni 0.25000 0.25000 0.25000 1.00000
  B1 B 0.27568 0.72432 0.27568 1.00000
  B2 B 0.72432 0.27568 0.27568 1.00000
  B3 B 0.72432 0.72432 0.27568 1.00000
  B4 B 0.72432 0.27568 0.72432 1.00000
  B5 B 0.27568 0.27568 0.72432 1.00000
  B6 B 0.27568 0.72432 0.72432 1.00000

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