CsSb(RuO4)2

Alexandria ALEX

Alex-ID: agm004884435 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsSb(RuO4)2

Alex-ID

agm004884435

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

234.55

Å³

晶胞参数 a

5.3069

晶胞参数 b

5.3069

晶胞参数 c

9.0281

α 角

82.84

β 角

82.84

γ 角

68.94

组成

元素组成（原子分数）

组成信息

化学式

CsSb(RuO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2006

eV/atom

形成能

-1.4663

eV/atom

校正后总能量

-80.7918

原始总能量

-75.1734

电子结构

间接带隙

0.0000

直接带隙

0.0397

费米能级态密度

4.8001

总磁矩

2.2005

μB

其他信息

原型 ID

ABC2D8_718_spg12

分解产物

Cs(RuO4)2 CsRuO4 Cs2Sb4O11 RuO2

计算时间

2023-01-09 05:38:11.546455

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: agm004884435).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004884435
data_agm004884435
_cell_length_a     5.30686
_cell_length_b     5.30686
_cell_length_c     9.02811
_cell_angle_alpha  82.84413
_cell_angle_beta   82.84413
_cell_angle_gamma  68.94116
_cell_volume       234.55120
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.60250 0.60250 0.20753 1.00000
  Ru2 Ru 0.39750 0.39750 0.79247 1.00000
  O1 O 0.75821 0.24885 0.81824 1.00000
  O2 O 0.75599 0.75599 0.04127 1.00000
  O3 O 0.68275 0.68275 0.37355 1.00000
  O4 O 0.31725 0.31725 0.62645 1.00000
  O5 O 0.24401 0.24401 0.95873 1.00000
  O6 O 0.24885 0.75821 0.81824 1.00000
  O7 O 0.75114 0.24179 0.18176 1.00000
  O8 O 0.24179 0.75114 0.18176 1.00000

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