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RbCu(RuO4)2

Alexandria ALEX

Alex-ID: agm013662770 · 空间群: C2/m (#12)

基础信息

化学式
RbCu(RuO4)2
Alex-ID
agm013662770
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
206.21
ų
晶胞参数 a
5.1864
Å
晶胞参数 b
5.1864
Å
晶胞参数 c
8.2834
Å
α 角
96.60
°
β 角
83.40
°
γ 角
110.83
°

组成

元素组成(原子分数)
组成信息
化学式
RbCu(RuO4)2
Rb
1.00 · 8.3%
Cu
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-1.3569
eV/atom
校正后总能量
-79.6274
eV
原始总能量
-74.0091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
6.4411
总磁矩
1.8376
μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

Rb(RuO4)3 CuRu3O8 CuO RbRuO4

计算时间

2025-01-29 02:36:57

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: agm013662770).

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 agm013662770
data_agm013662770
_cell_length_a     5.18637
_cell_length_b     5.18637
_cell_length_c     8.28338
_cell_angle_alpha  96.60006
_cell_angle_beta   83.39994
_cell_angle_gamma  110.83063
_cell_volume       206.20671
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.38700 0.61300 0.29904 1.00000
  Ru2 Ru 0.61300 0.38700 0.70096 1.00000
  O1 O 0.75206 0.74901 0.68345 1.00000
  O2 O 0.23231 0.76769 0.46710 1.00000
  O3 O 0.31400 0.68600 0.11099 1.00000
  O4 O 0.68600 0.31400 0.88901 1.00000
  O5 O 0.76769 0.23231 0.53290 1.00000
  O6 O 0.25099 0.24794 0.68345 1.00000
  O7 O 0.74901 0.75206 0.31655 1.00000
  O8 O 0.24794 0.25099 0.31655 1.00000
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