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RbNi

Alexandria ALEX

Alex-ID: agm004460740 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
RbNi
Alex-ID
agm004460740
元素数
2
位点数
32
空间群
Fddd (#70)
晶系
orthorhombic
体积
959.55
ų
晶胞参数 a
9.7820
Å
晶胞参数 b
15.7302
Å
晶胞参数 c
6.2360
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbNi
Rb
16.00 · 50.0%
Ni
16.00 · 50.0%

能量与稳定性

凸包上方能量
0.8560
eV/atom
形成能
0.8560
eV/atom
校正后总能量
-80.6310
eV
原始总能量
-80.6310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
60.1549
总磁矩
9.6253
μB

其他信息

原型 ID

AB_2169_spg70

分解产物

Ni Rb

计算时间

2022-05-30 10:22:00.482572

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: agm004460740).

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 agm004460740
data_agm004460740
_cell_length_a     9.78198
_cell_length_b     15.73017
_cell_length_c     6.23602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       959.54991
_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
  Rb1 Rb 0.33100 0.00000 0.00000 1.00000
  Rb2 Rb 0.66900 0.00000 0.00000 1.00000
  Rb3 Rb 0.91900 0.75000 0.25000 1.00000
  Rb4 Rb 0.58100 0.75000 0.25000 1.00000
  Rb5 Rb 0.33100 0.50000 0.50000 1.00000
  Rb6 Rb 0.66900 0.50000 0.50000 1.00000
  Rb7 Rb 0.91900 0.25000 0.75000 1.00000
  Rb8 Rb 0.58100 0.25000 0.75000 1.00000
  Rb9 Rb 0.83100 0.00000 0.50000 1.00000
  Rb10 Rb 0.16900 0.00000 0.50000 1.00000
  Rb11 Rb 0.41900 0.75000 0.75000 1.00000
  Rb12 Rb 0.08100 0.75000 0.75000 1.00000
  Rb13 Rb 0.83100 0.50000 0.00000 1.00000
  Rb14 Rb 0.16900 0.50000 0.00000 1.00000
  Rb15 Rb 0.41900 0.25000 0.25000 1.00000
  Rb16 Rb 0.08100 0.25000 0.25000 1.00000
  Ni1 Ni 0.00000 0.92839 0.00000 1.00000
  Ni2 Ni 0.00000 0.07161 0.00000 1.00000
  Ni3 Ni 0.25000 0.82161 0.25000 1.00000
  Ni4 Ni 0.25000 0.67839 0.25000 1.00000
  Ni5 Ni 0.00000 0.42839 0.50000 1.00000
  Ni6 Ni 0.00000 0.57161 0.50000 1.00000
  Ni7 Ni 0.25000 0.32161 0.75000 1.00000
  Ni8 Ni 0.25000 0.17839 0.75000 1.00000
  Ni9 Ni 0.50000 0.92839 0.50000 1.00000
  Ni10 Ni 0.50000 0.07161 0.50000 1.00000
  Ni11 Ni 0.75000 0.82161 0.75000 1.00000
  Ni12 Ni 0.75000 0.67839 0.75000 1.00000
  Ni13 Ni 0.50000 0.42839 0.00000 1.00000
  Ni14 Ni 0.50000 0.57161 0.00000 1.00000
  Ni15 Ni 0.75000 0.32161 0.25000 1.00000
  Ni16 Ni 0.75000 0.17839 0.25000 1.00000
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