Sr(SO3)3

Alexandria ALEX

Alex-ID: agm006013149 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Sr(SO3)3

Alex-ID

agm006013149

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

433.42

Å³

晶胞参数 a

8.8408

晶胞参数 b

7.4729

晶胞参数 c

7.5379

α 角

90.00

β 角

90.00

γ 角

119.50

组成

元素组成（原子分数）

组成信息

化学式

Sr(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

0.0000

eV/atom

形成能

-2.2438

eV/atom

校正后总能量

-175.7299

原始总能量

-159.1079

电子结构

间接带隙

2.3958

直接带隙

2.3958

费米能级态密度

0.0000

总磁矩

0.0821

μB

其他信息

原型 ID

AB3C9_414_spg4

分解产物

Sr(SO3)3

计算时间

2023-08-10 11:42:29.571927

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: agm006013149).

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 agm006013149
data_agm006013149
_cell_length_a     8.84080
_cell_length_b     7.47288
_cell_length_c     7.53787
_cell_angle_alpha  89.99896
_cell_angle_beta   90.00067
_cell_angle_gamma  119.50397
_cell_volume       433.41921
_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
  Sr1 Sr 0.66501 0.67081 0.95692 1.00000
  Sr2 Sr 0.33499 0.32919 0.45692 1.00000
  S1 S 0.16195 0.94106 0.06543 1.00000
  S2 S 0.83805 0.05893 0.56543 1.00000
  S3 S 0.74180 0.22401 0.09939 1.00000
  S4 S 0.25820 0.77598 0.59939 1.00000
  S5 S 0.24207 0.35994 0.96337 1.00000
  S6 S 0.75793 0.64006 0.46337 1.00000
  O1 O 0.23885 0.14286 0.92246 1.00000
  O2 O 0.76114 0.85714 0.42246 1.00000
  O3 O 0.06655 0.32022 0.98288 1.00000
  O4 O 0.93345 0.67978 0.48289 1.00000
  O5 O 0.33770 0.47543 0.80426 1.00000
  O6 O 0.66230 0.52458 0.30427 1.00000
  O7 O 0.35453 0.44985 0.12105 1.00000
  O8 O 0.64547 0.55015 0.62105 1.00000
  O9 O 0.32013 0.68014 0.47177 1.00000
  O10 O 0.67987 0.31987 0.97178 1.00000
  O11 O 0.75502 0.16842 0.49713 1.00000
  O12 O 0.24498 0.83159 0.99713 1.00000
  O13 O 0.33534 0.99712 0.58256 1.00000
  O14 O 0.66466 0.00287 0.08255 1.00000
  O15 O 0.02639 0.16144 0.54343 1.00000
  O16 O 0.97363 0.83856 0.04344 1.00000
  O17 O 0.22000 0.03552 0.23933 1.00000
  O18 O 0.78001 0.96446 0.73934 1.00000

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