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ZnNi7B5

Alexandria ALEX

Alex-ID: agm003679519 · 空间群: Cm (#8)

基础信息

化学式
ZnNi7B5
Alex-ID
agm003679519
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
118.26
ų
晶胞参数 a
4.8011
Å
晶胞参数 b
5.5645
Å
晶胞参数 c
5.5645
Å
α 角
88.76
°
β 角
64.35
°
γ 角
64.35
°

组成

元素组成(原子分数)
组成信息
化学式
ZnNi7B5
Zn
1.00 · 7.7%
Ni
7.00 · 53.8%
B
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
-0.1584
eV/atom
校正后总能量
-77.2118
eV
原始总能量
-77.2118
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
4.7849
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_38_spg8

分解产物

Ni4B3 ZnNi3B2

计算时间

2022-04-11 09:38:47.372147

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: agm003679519).

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 agm003679519
data_agm003679519
_cell_length_a     4.80110
_cell_length_b     5.56447
_cell_length_c     5.56447
_cell_angle_alpha  88.76164
_cell_angle_beta   64.35095
_cell_angle_gamma  64.35095
_cell_volume       118.26471
_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
  Zn1 Zn 0.06369 0.04535 0.04535 1.00000
  Ni1 Ni 0.73511 0.42390 0.42390 1.00000
  Ni2 Ni 0.10526 0.72068 0.72068 1.00000
  Ni3 Ni 0.96371 0.32581 0.74509 1.00000
  Ni4 Ni 0.96371 0.74509 0.32581 1.00000
  Ni5 Ni 0.40103 0.23972 0.23972 1.00000
  Ni6 Ni 0.56060 0.72559 0.13054 1.00000
  Ni7 Ni 0.56060 0.13054 0.72559 1.00000
  B1 B 0.42444 0.92137 0.52431 1.00000
  B2 B 0.07887 0.03346 0.44521 1.00000
  B3 B 0.42444 0.52431 0.92137 1.00000
  B4 B 0.07887 0.44521 0.03346 1.00000
  B5 B 0.63967 0.71897 0.71897 1.00000
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