AgSO3F

Alexandria ALEX

Alex-ID: agm005286542 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

AgSO3F

Alex-ID

agm005286542

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

364.25

Å³

晶胞参数 a

8.2617

晶胞参数 b

5.4773

晶胞参数 c

8.0717

α 角

85.74

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

AgSO3F

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.7094

eV/atom

校正后总能量

-134.1200

原始总能量

-123.0387

电子结构

间接带隙

2.4637

直接带隙

2.5706

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_865_spg4

分解产物

AgSO3F

计算时间

2023-05-10 00:17:31.948451

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: agm005286542).

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 agm005286542
data_agm005286542
_cell_length_a     8.26173
_cell_length_b     5.47732
_cell_length_c     8.07170
_cell_angle_alpha  85.74166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.25324
_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
  Ag1 Ag 0.51728 0.20966 0.80705 1.00000
  Ag2 Ag 0.01728 0.79034 0.19295 1.00000
  Ag3 Ag 0.48957 0.78987 0.22826 1.00000
  Ag4 Ag 0.98957 0.21013 0.77174 1.00000
  S1 S 0.72965 0.73018 0.63535 1.00000
  S2 S 0.22965 0.26982 0.36465 1.00000
  S3 S 0.25487 0.68438 0.83936 1.00000
  S4 S 0.75487 0.31562 0.16064 1.00000
  O1 O 0.40180 0.78763 0.90559 1.00000
  O2 O 0.90180 0.21237 0.09441 1.00000
  O3 O 0.60251 0.21213 0.10717 1.00000
  O4 O 0.10251 0.78787 0.89283 1.00000
  O5 O 0.74851 0.50005 0.73786 1.00000
  O6 O 0.24851 0.49995 0.26214 1.00000
  O7 O 0.74535 0.95054 0.72635 1.00000
  O8 O 0.24535 0.04946 0.27365 1.00000
  O9 O 0.25524 0.41644 0.83957 1.00000
  O10 O 0.75524 0.58356 0.16043 1.00000
  O11 O 0.59989 0.73413 0.51539 1.00000
  O12 O 0.09989 0.26587 0.48461 1.00000
  F1 F 0.26089 0.77347 0.64514 1.00000
  F2 F 0.76089 0.22653 0.35486 1.00000
  F3 F 0.39445 0.26060 0.47573 1.00000
  F4 F 0.89445 0.73940 0.52427 1.00000

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