K3Sn2S3BrO3

Alexandria ALEX

Alex-ID: agm005240091 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

K3Sn2S3BrO3

Alex-ID

agm005240091

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

630.96

Å³

晶胞参数 a

7.5759

晶胞参数 b

9.4377

晶胞参数 c

9.6695

α 角

65.87

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

K3Sn2S3BrO3

6.00 · 25.0%

4.00 · 16.7%

6.00 · 25.0%

2.00 · 8.3%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.4181

eV/atom

形成能

-1.2744

eV/atom

校正后总能量

-111.0686

原始总能量

-102.8741

电子结构

间接带隙

1.5170

直接带隙

1.5350

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3E3_4_spg4

分解产物

K2SnS3 SnS KBr K2SO4 SnO2

计算时间

2023-05-10 04:15:26.443315

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: agm005240091).

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 agm005240091
data_agm005240091
_cell_length_a     7.57594
_cell_length_b     9.43773
_cell_length_c     9.66950
_cell_angle_alpha  65.87122
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       630.96069
_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
  K1 K 0.95545 0.41344 0.30354 1.00000
  K2 K 0.45545 0.58656 0.69646 1.00000
  K3 K 0.73027 0.99375 0.26795 1.00000
  K4 K 0.78053 0.24445 0.73077 1.00000
  K5 K 0.23027 0.00625 0.73205 1.00000
  K6 K 0.28053 0.75555 0.26923 1.00000
  Sn1 Sn 0.45810 0.28246 0.35142 1.00000
  Sn2 Sn 0.95810 0.71754 0.64858 1.00000
  Sn3 Sn 0.63253 0.72082 0.99695 1.00000
  Sn4 Sn 0.13253 0.27918 0.00305 1.00000
  S1 S 0.77871 0.62354 0.47431 1.00000
  S2 S 0.83204 0.52480 0.92424 1.00000
  S3 S 0.73545 0.92778 0.63773 1.00000
  S4 S 0.27871 0.37646 0.52569 1.00000
  S5 S 0.33204 0.47520 0.07576 1.00000
  S6 S 0.23545 0.07222 0.36227 1.00000
  Br1 Br 0.42483 0.09456 0.99330 1.00000
  Br2 Br 0.92483 0.90544 0.00670 1.00000
  O1 O 0.59059 0.71101 0.41928 1.00000
  O2 O 0.69991 0.40832 0.89796 1.00000
  O3 O 0.56909 0.84074 0.76057 1.00000
  O4 O 0.09059 0.28899 0.58072 1.00000
  O5 O 0.19991 0.59168 0.10204 1.00000
  O6 O 0.06909 0.15926 0.23943 1.00000

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