SO5

Alexandria ALEX

Alex-ID: agm005234725 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SO5

Alex-ID

agm005234725

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

463.81

Å³

晶胞参数 a

6.5398

晶胞参数 b

8.4716

晶胞参数 c

9.6258

α 角

60.43

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SO5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3682

eV/atom

校正后总能量

-148.5107

原始总能量

-131.8111

电子结构

间接带隙

1.8339

直接带隙

1.8343

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

AB5_503_spg14

分解产物

SO5

计算时间

2022-12-13 03:01:58.650573

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: agm005234725).

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 agm005234725
data_agm005234725
_cell_length_a     6.53977
_cell_length_b     8.47159
_cell_length_c     9.62579
_cell_angle_alpha  60.42548
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.81060
_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
  S1 S 0.32102 0.82911 0.41739 1.00000
  S2 S 0.82102 0.17089 0.08261 1.00000
  S3 S 0.67898 0.17089 0.58261 1.00000
  S4 S 0.17898 0.82911 0.91739 1.00000
  O1 O 0.19424 0.86905 0.51759 1.00000
  O2 O 0.69424 0.13095 0.98241 1.00000
  O3 O 0.80576 0.13095 0.48241 1.00000
  O4 O 0.30576 0.86905 0.01759 1.00000
  O5 O 0.29024 0.66582 0.40995 1.00000
  O6 O 0.79024 0.33418 0.09005 1.00000
  O7 O 0.70976 0.33418 0.59005 1.00000
  O8 O 0.20976 0.66582 0.90995 1.00000
  O9 O 0.47924 0.95413 0.32336 1.00000
  O10 O 0.97924 0.04587 0.17664 1.00000
  O11 O 0.52076 0.04587 0.67664 1.00000
  O12 O 0.02076 0.95413 0.82336 1.00000
  O13 O 0.59324 0.64888 0.69117 1.00000
  O14 O 0.09324 0.35112 0.80883 1.00000
  O15 O 0.40676 0.35112 0.30883 1.00000
  O16 O 0.90676 0.64888 0.19117 1.00000
  O17 O 0.28042 0.33323 0.81538 1.00000
  O18 O 0.78042 0.66677 0.68462 1.00000
  O19 O 0.71958 0.66677 0.18462 1.00000
  O20 O 0.21958 0.33323 0.31538 1.00000

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