Cs2Ru2(SO3)3

Alexandria ALEX

Alex-ID: agm008596649 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Cs2Ru2(SO3)3

Alex-ID

agm008596649

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

537.80

Å³

晶胞参数 a

5.3718

晶胞参数 b

5.3718

晶胞参数 c

21.5203

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2Ru2(SO3)3

4.00 · 12.5%

6.00 · 18.8%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.3907

eV/atom

形成能

-1.5157

eV/atom

校正后总能量

-203.0448

原始总能量

-186.4228

电子结构

间接带隙

0.7723

直接带隙

0.7907

费米能级态密度

-0.9572

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D9_2_spg186

分解产物

Cs2S2O7 RuO2 RuS2 Ru

计算时间

2024-06-01 03:58:53.264422

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: agm008596649).

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 agm008596649
data_agm008596649
_cell_length_a     5.37179
_cell_length_b     5.37179
_cell_length_c     21.52032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       537.79560
_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 0.66667 0.33333 0.55549 1.00000
  Cs2 Cs 0.33333 0.66667 0.44114 1.00000
  Cs3 Cs 0.33333 0.66667 0.05549 1.00000
  Cs4 Cs 0.66667 0.33333 0.94114 1.00000
  Ru1 Ru 0.66667 0.33333 0.18121 1.00000
  Ru2 Ru 0.33333 0.66667 0.81937 1.00000
  Ru3 Ru 0.33333 0.66667 0.68121 1.00000
  Ru4 Ru 0.66667 0.33333 0.31937 1.00000
  S1 S 0.00000 0.00000 0.65069 1.00000
  S2 S 0.00000 0.00000 0.34721 1.00000
  S3 S 0.00000 0.00000 0.15069 1.00000
  S4 S 0.00000 0.00000 0.84721 1.00000
  S5 S 0.66667 0.33333 0.72357 1.00000
  S6 S 0.33333 0.66667 0.22357 1.00000
  O1 O 0.84817 0.15183 0.11887 1.00000
  O2 O 0.30367 0.15183 0.11887 1.00000
  O3 O 0.84817 0.69633 0.11887 1.00000
  O4 O 0.15135 0.84865 0.87976 1.00000
  O5 O 0.69729 0.84865 0.87976 1.00000
  O6 O 0.15135 0.30271 0.87976 1.00000
  O7 O 0.15183 0.84817 0.61887 1.00000
  O8 O 0.69633 0.84817 0.61887 1.00000
  O9 O 0.15183 0.30367 0.61887 1.00000
  O10 O 0.84865 0.15135 0.37976 1.00000
  O11 O 0.30271 0.15135 0.37976 1.00000
  O12 O 0.84865 0.69729 0.37976 1.00000
  O13 O 0.50943 0.49057 0.75000 1.00000
  O14 O 0.98115 0.49057 0.75000 1.00000
  O15 O 0.50943 0.01885 0.75000 1.00000
  O16 O 0.49057 0.50943 0.25000 1.00000
  O17 O 0.01885 0.50943 0.25000 1.00000
  O18 O 0.49057 0.98115 0.25000 1.00000

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