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Ni5B3Rh

Alexandria ALEX

Alex-ID: agm003563745 · 空间群: C2/m (#12)

基础信息

化学式
Ni5B3Rh
Alex-ID
agm003563745
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
190.85
ų
晶胞参数 a
5.5236
Å
晶胞参数 b
5.5236
Å
晶胞参数 c
7.2376
Å
α 角
70.59
°
β 角
70.59
°
γ 角
71.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ni5B3Rh
Ni
10.00 · 55.6%
B
6.00 · 33.3%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1686
eV/atom
形成能
-0.1327
eV/atom
校正后总能量
-114.9943
eV
原始总能量
-114.9943
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
7.0484
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_191_spg12

分解产物

Ni5B2 BRh

计算时间

2022-03-24 19:13:43.818028

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: agm003563745).

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 agm003563745
data_agm003563745
_cell_length_a     5.52363
_cell_length_b     5.52363
_cell_length_c     7.23759
_cell_angle_alpha  70.59469
_cell_angle_beta   70.59469
_cell_angle_gamma  71.26746
_cell_volume       190.85317
_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
  Ni1 Ni 0.96582 0.36139 0.32389 1.00000
  Ni2 Ni 0.30531 0.69469 0.00000 1.00000
  Ni3 Ni 0.76420 0.76420 0.02863 1.00000
  Ni4 Ni 0.43170 0.43170 0.37032 1.00000
  Ni5 Ni 0.56830 0.56830 0.62968 1.00000
  Ni6 Ni 0.23580 0.23580 0.97137 1.00000
  Ni7 Ni 0.36139 0.96582 0.32389 1.00000
  Ni8 Ni 0.69469 0.30531 0.00000 1.00000
  Ni9 Ni 0.03418 0.63861 0.67611 1.00000
  Ni10 Ni 0.63861 0.03418 0.67611 1.00000
  B1 B 0.66588 0.66588 0.82996 1.00000
  B2 B 0.65848 0.65848 0.32909 1.00000
  B3 B 0.00000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.00000 0.50000 1.00000
  B5 B 0.33412 0.33412 0.17004 1.00000
  B6 B 0.34152 0.34152 0.67091 1.00000
  Rh1 Rh 0.10868 0.10868 0.69754 1.00000
  Rh2 Rh 0.89132 0.89132 0.30246 1.00000
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