Si5(Ni6B)2

Alexandria ALEX

Alex-ID: agm003368751 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Si5(Ni6B)2

Alex-ID

agm003368751

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

202.72

Å³

晶胞参数 a

5.0450

晶胞参数 b

6.8900

晶胞参数 c

6.3511

α 角

98.68

β 角

90.00

γ 角

111.48

组成

元素组成（原子分数）

组成信息

化学式

Si5(Ni6B)2

5.00 · 26.3%

12.00 · 63.2%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.1324

eV/atom

形成能

-0.3534

eV/atom

校正后总能量

-116.5911

原始总能量

-116.5911

电子结构

间接带隙

0.0000

直接带隙

0.0089

费米能级态密度

12.2450

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_33_spg12

分解产物

Si2Ni6B B SiNi2

计算时间

2022-02-06 13:48:26.075984

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: agm003368751).

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

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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 agm003368751
data_agm003368751
_cell_length_a     5.04504
_cell_length_b     6.89000
_cell_length_c     6.35114
_cell_angle_alpha  98.68001
_cell_angle_beta   90.00000
_cell_angle_gamma  111.47610
_cell_volume       202.72011
_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
  Si1 Si 0.28595 0.57189 0.75555 1.00000
  Si2 Si 0.23004 0.46008 0.24081 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Si4 Si 0.76996 0.53992 0.75919 1.00000
  Si5 Si 0.71405 0.42811 0.24445 1.00000
  Ni1 Ni 0.04645 0.09290 0.18013 1.00000
  Ni2 Ni 0.09701 0.69697 0.07062 1.00000
  Ni3 Ni 0.59996 0.69697 0.07062 1.00000
  Ni4 Ni 0.09754 0.69494 0.48616 1.00000
  Ni5 Ni 0.59739 0.69494 0.48616 1.00000
  Ni6 Ni 0.50340 0.00680 0.70638 1.00000
  Ni7 Ni 0.49660 0.99320 0.29362 1.00000
  Ni8 Ni 0.90246 0.30506 0.51384 1.00000
  Ni9 Ni 0.40261 0.30506 0.51384 1.00000
  Ni10 Ni 0.90299 0.30303 0.92938 1.00000
  Ni11 Ni 0.40004 0.30303 0.92938 1.00000
  Ni12 Ni 0.95355 0.90710 0.81987 1.00000
  B1 B 0.67345 1.00000 0.00000 1.00000
  B2 B 0.32655 0.00000 1.00000 1.00000

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