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RbRu

Alexandria ALEX

Alex-ID: agm004458317 · 空间群: I-43m (#217)

基础信息

化学式
RbRu
Alex-ID
agm004458317
元素数
2
位点数
16
空间群
I-43m (#217)
晶系
cubic
体积
1,099.89
ų
晶胞参数 a
10.3225
Å
晶胞参数 b
10.3225
Å
晶胞参数 c
10.3225
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
RbRu
Rb
8.00 · 50.0%
Ru
8.00 · 50.0%

能量与稳定性

凸包上方能量
1.3820
eV/atom
形成能
1.3820
eV/atom
校正后总能量
-59.8354
eV
原始总能量
-59.8354
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
18.7541
总磁矩
23.8678
μB

其他信息

原型 ID

AB_2161_spg217

分解产物

Ru Rb

计算时间

2022-05-30 11:37:24.139183

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: agm004458317).

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 agm004458317
data_agm004458317
_cell_length_a     10.32247
_cell_length_b     10.32247
_cell_length_c     10.32247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1099.89438
_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 0.21473 0.21473 0.21473 1.00000
  Rb2 Rb 0.21473 0.78527 0.78527 1.00000
  Rb3 Rb 0.78527 0.21473 0.78527 1.00000
  Rb4 Rb 0.78527 0.78527 0.21473 1.00000
  Rb5 Rb 0.71473 0.71473 0.71473 1.00000
  Rb6 Rb 0.71473 0.28527 0.28527 1.00000
  Rb7 Rb 0.28527 0.71473 0.28527 1.00000
  Rb8 Rb 0.28527 0.28527 0.71473 1.00000
  Ru1 Ru 0.41338 0.41338 0.41338 1.00000
  Ru2 Ru 0.41338 0.58662 0.58662 1.00000
  Ru3 Ru 0.58662 0.41338 0.58662 1.00000
  Ru4 Ru 0.58662 0.58662 0.41338 1.00000
  Ru5 Ru 0.91338 0.91338 0.91338 1.00000
  Ru6 Ru 0.91338 0.08662 0.08662 1.00000
  Ru7 Ru 0.08662 0.91338 0.08662 1.00000
  Ru8 Ru 0.08662 0.08662 0.91338 1.00000
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