Ru(SO3)3

Alexandria ALEX

Alex-ID: agm005994970 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ru(SO3)3

Alex-ID

agm005994970

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

371.14

Å³

晶胞参数 a

7.7543

晶胞参数 b

7.6324

晶胞参数 c

8.2647

α 角

72.99

β 角

62.02

γ 角

59.47

组成

元素组成（原子分数）

组成信息

化学式

Ru(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0741

eV/atom

形成能

-1.6210

eV/atom

校正后总能量

-174.7113

原始总能量

-158.0893

电子结构

间接带隙

1.1722

直接带隙

1.1887

费米能级态密度

-0.0158

总磁矩

0.1129

μB

其他信息

原型 ID

AB3C9_394_spg9

分解产物

RuSO5 SO2

计算时间

2023-08-10 09:13:54.273299

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: agm005994970).

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 agm005994970
data_agm005994970
_cell_length_a     7.75434
_cell_length_b     7.63243
_cell_length_c     8.26470
_cell_angle_alpha  72.98748
_cell_angle_beta   62.02234
_cell_angle_gamma  59.46978
_cell_volume       371.13959
_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
  Ru1 Ru 0.96393 0.51793 0.02350 1.00000
  Ru2 Ru 0.49463 0.01793 0.52350 1.00000
  S1 S 0.83858 0.57344 0.65837 1.00000
  S2 S 0.92961 0.07344 0.15837 1.00000
  S3 S 0.05574 0.92314 0.81282 1.00000
  S4 S 0.20830 0.42313 0.31282 1.00000
  S5 S 0.46638 0.19087 0.75716 1.00000
  S6 S 0.58558 0.69087 0.25717 1.00000
  O1 O 0.27501 0.20694 0.39215 1.00000
  O2 O 0.12589 0.70694 0.89215 1.00000
  O3 O 0.26625 0.28867 0.92211 1.00000
  O4 O 0.52298 0.78867 0.42211 1.00000
  O5 O 0.23427 0.97846 0.75050 1.00000
  O6 O 0.03677 0.47845 0.25050 1.00000
  O7 O 0.67111 0.79708 0.07183 1.00000
  O8 O 0.45998 0.29708 0.57183 1.00000
  O9 O 0.79035 0.99223 0.31845 1.00000
  O10 O 0.89899 0.49222 0.81845 1.00000
  O11 O 0.69680 0.79451 0.66612 1.00000
  O12 O 0.84257 0.29452 0.16612 1.00000
  O13 O 0.38058 0.47933 0.19518 1.00000
  O14 O 0.94490 0.97933 0.69519 1.00000
  O15 O 0.77320 0.45018 0.62130 1.00000
  O16 O 0.15533 0.95018 0.12130 1.00000
  O17 O 0.87420 0.06473 0.98833 1.00000
  O18 O 0.07273 0.56473 0.48833 1.00000

获取直接链接