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RbPr2RuO5

Alexandria ALEX

Alex-ID: agm005144807 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
RbPr2RuO5
Alex-ID
agm005144807
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
287.17
ų
晶胞参数 a
5.8977
Å
晶胞参数 b
6.9779
Å
晶胞参数 c
6.9779
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
RbPr2RuO5
Rb
2.00 · 11.1%
Pr
4.00 · 22.2%
Ru
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1050
eV/atom
形成能
-2.6382
eV/atom
校正后总能量
-136.6927
eV
原始总能量
-129.6698
eV

电子结构

间接带隙
0.3636
eV
直接带隙
0.6990
eV
费米能级态密度
-0.0572
总磁矩
5.9922
μB

其他信息

原型 ID

ABC2D5_244_spg127

分解产物

Rb2RuO4 Pr2O3 Ru

计算时间

2023-01-17 15:20:20.632877

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: agm005144807).

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 agm005144807
data_agm005144807
_cell_length_a     5.89769
_cell_length_b     6.97793
_cell_length_c     6.97793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.16754
_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 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.67826 0.17826 1.00000
  Pr2 Pr 0.50000 0.17826 0.32174 1.00000
  Pr3 Pr 0.50000 0.82174 0.67826 1.00000
  Pr4 Pr 0.50000 0.32174 0.82174 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24957 0.13148 0.63148 1.00000
  O4 O 0.24957 0.86852 0.36852 1.00000
  O5 O 0.24957 0.36852 0.13148 1.00000
  O6 O 0.24957 0.63148 0.86852 1.00000
  O7 O 0.75043 0.13148 0.63148 1.00000
  O8 O 0.75043 0.63148 0.86852 1.00000
  O9 O 0.75043 0.86852 0.36852 1.00000
  O10 O 0.75043 0.36852 0.13148 1.00000
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