Ag4SO6

Alexandria ALEX

Alex-ID: agm006106529 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ag4SO6

Alex-ID

agm006106529

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

388.14

Å³

晶胞参数 a

5.9590

晶胞参数 b

6.2998

晶胞参数 c

12.2498

α 角

75.57

β 角

75.92

γ 角

61.77

组成

元素组成（原子分数）

组成信息

化学式

Ag4SO6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0818

eV/atom

形成能

-0.9377

eV/atom

校正后总能量

-111.1933

原始总能量

-101.4389

电子结构

间接带隙

0.0262

直接带隙

0.0552

费米能级态密度

11.0171

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_437_spg9

分解产物

Ag2SO4 AgO

计算时间

2023-10-17 21:37:13

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: agm006106529).

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 agm006106529
data_agm006106529
_cell_length_a     5.95896
_cell_length_b     6.29981
_cell_length_c     12.24981
_cell_angle_alpha  75.57067
_cell_angle_beta   75.92295
_cell_angle_gamma  61.77422
_cell_volume       388.13995
_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 0.31689 0.91649 0.66763 1.00000
  Ag2 Ag 0.09899 0.41649 0.16763 1.00000
  Ag3 Ag 0.95060 0.11996 0.44009 1.00000
  Ag4 Ag 0.48934 0.61996 0.94009 1.00000
  Ag5 Ag 0.98980 0.70366 0.71252 1.00000
  Ag6 Ag 0.59402 0.20366 0.21252 1.00000
  Ag7 Ag 0.73614 0.36017 0.70186 1.00000
  Ag8 Ag 0.20183 0.86017 0.20186 1.00000
  S1 S 0.59679 0.76896 0.41074 1.00000
  S2 S 0.22351 0.26896 0.91074 1.00000
  O1 O 0.38782 0.54758 0.12071 1.00000
  O2 O 0.94389 0.04758 0.62071 1.00000
  O3 O 0.34325 0.77134 0.41166 1.00000
  O4 O 0.47375 0.27134 0.91166 1.00000
  O5 O 0.55967 0.96426 0.47118 1.00000
  O6 O 0.00489 0.46426 0.97118 1.00000
  O7 O 0.23340 0.02644 0.96612 1.00000
  O8 O 0.77403 0.52644 0.46612 1.00000
  O9 O 0.92645 0.19298 0.26399 1.00000
  O10 O 0.61658 0.69298 0.76399 1.00000
  O11 O 0.18122 0.31435 0.78771 1.00000
  O12 O 0.71673 0.81435 0.28771 1.00000

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