SO5

Alexandria ALEX

Alex-ID: agm005238795 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

SO5

Alex-ID

agm005238795

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

406.56

Å³

晶胞参数 a

6.8925

晶胞参数 b

6.4645

晶胞参数 c

9.1246

α 角

90.00

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

0.5996

eV/atom

形成能

-0.7686

eV/atom

校正后总能量

-134.1194

原始总能量

-117.4198

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

15.2303

总磁矩

16.0047

μB

其他信息

原型 ID

AB5_504_spg62

分解产物

SO5

计算时间

2022-12-13 03:16:53.892638

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: agm005238795).

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 agm005238795
data_agm005238795
_cell_length_a     6.89248
_cell_length_b     6.46450
_cell_length_c     9.12462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.56068
_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 0.25032 0.05919 0.57302 1.00000
  S2 S 0.24968 0.94081 0.07302 1.00000
  S3 S 0.74968 0.55919 0.92698 1.00000
  S4 S 0.75032 0.44081 0.42698 1.00000
  O1 O 0.25005 0.24322 0.67406 1.00000
  O2 O 0.24995 0.75678 0.17406 1.00000
  O3 O 0.74995 0.74322 0.82594 1.00000
  O4 O 0.75005 0.25678 0.32594 1.00000
  O5 O 0.24963 0.54899 0.98515 1.00000
  O6 O 0.25037 0.45101 0.48515 1.00000
  O7 O 0.75037 0.04899 0.51485 1.00000
  O8 O 0.74963 0.95101 0.01485 1.00000
  O9 O 0.07341 0.06518 0.09986 1.00000
  O10 O 0.42659 0.93482 0.59986 1.00000
  O11 O 0.92659 0.56518 0.40014 1.00000
  O12 O 0.57341 0.43482 0.90014 1.00000
  O13 O 0.25053 0.13600 0.41703 1.00000
  O14 O 0.24947 0.86400 0.91703 1.00000
  O15 O 0.74947 0.63600 0.08297 1.00000
  O16 O 0.75053 0.36400 0.58297 1.00000
  O17 O 0.42583 0.06544 0.09961 1.00000
  O18 O 0.07417 0.93456 0.59961 1.00000
  O19 O 0.57417 0.56544 0.40039 1.00000
  O20 O 0.92583 0.43456 0.90039 1.00000

获取直接链接