SbSO4

Alexandria ALEX

Alex-ID: agm005772489 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SbSO4

Alex-ID

agm005772489

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

433.60

Å³

晶胞参数 a

6.5522

晶胞参数 b

5.6754

晶胞参数 c

11.7166

α 角

95.62

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

SbSO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1299

eV/atom

形成能

-1.7415

eV/atom

校正后总能量

-154.1268

原始总能量

-140.2363

电子结构

间接带隙

2.0967

直接带隙

2.2581

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3336_spg14

分解产物

Sb2S2O9 S8O Sb6S2O15

计算时间

2023-07-31 02:37:08.631392

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: agm005772489).

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 agm005772489
data_agm005772489
_cell_length_a     6.55216
_cell_length_b     5.67539
_cell_length_c     11.71664
_cell_angle_alpha  95.62185
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       433.60016
_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
  Sb1 Sb 0.83714 0.86073 0.93275 1.00000
  Sb2 Sb 0.33714 0.13927 0.56725 1.00000
  Sb3 Sb 0.16286 0.13927 0.06725 1.00000
  Sb4 Sb 0.66286 0.86073 0.43275 1.00000
  S1 S 0.50059 0.21041 0.84573 1.00000
  S2 S 0.00059 0.78959 0.65427 1.00000
  S3 S 0.49941 0.78959 0.15427 1.00000
  S4 S 0.99941 0.21041 0.34573 1.00000
  O1 O 0.71562 0.18634 0.90070 1.00000
  O2 O 0.21562 0.81366 0.59930 1.00000
  O3 O 0.28438 0.81366 0.09930 1.00000
  O4 O 0.78438 0.18634 0.40070 1.00000
  O5 O 0.35680 0.06484 0.90912 1.00000
  O6 O 0.85680 0.93516 0.59088 1.00000
  O7 O 0.64320 0.93516 0.09088 1.00000
  O8 O 0.14320 0.06484 0.40912 1.00000
  O9 O 0.45096 0.45821 0.85130 1.00000
  O10 O 0.95096 0.54179 0.64870 1.00000
  O11 O 0.54904 0.54179 0.14870 1.00000
  O12 O 0.04904 0.45821 0.35130 1.00000
  O13 O 0.51960 0.08865 0.72675 1.00000
  O14 O 0.01960 0.91135 0.77325 1.00000
  O15 O 0.48040 0.91135 0.27325 1.00000
  O16 O 0.98040 0.08865 0.22675 1.00000

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