KBa2SnS4Cl

Alexandria ALEX

Alex-ID: agm010871270 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KBa2SnS4Cl

Alex-ID

agm010871270

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,118.28

Å³

晶胞参数 a

8.9949

晶胞参数 b

9.9557

晶胞参数 c

12.4879

α 角

90.42

β 角

90.02

γ 角

90.04

组成

元素组成（原子分数）

组成信息

化学式

KBa2SnS4Cl

4.00 · 11.1%

8.00 · 22.2%

4.00 · 11.1%

16.00 · 44.4%

4.00 · 11.1%

能量与稳定性

凸包上方能量

0.0046

eV/atom

形成能

-1.8965

eV/atom

校正后总能量

-175.1316

原始总能量

-164.5162

电子结构

间接带隙

2.6186

直接带隙

2.6293

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E4_11_spg14

分解产物

Ba2SnS4 KCl

计算时间

2024-12-23 22:48:03

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: agm010871270).

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 agm010871270
data_agm010871270
_cell_length_a     8.99493
_cell_length_b     9.95575
_cell_length_c     12.48795
_cell_angle_alpha  90.42094
_cell_angle_beta   90.01541
_cell_angle_gamma  90.03718
_cell_volume       1118.28107
_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 0.87142 0.47737 0.16215 1.00000
  K2 K 0.36971 0.52208 0.33766 1.00000
  K3 K 0.12858 0.52263 0.83785 1.00000
  K4 K 0.63029 0.47792 0.66234 1.00000
  Ba1 Ba 0.91291 0.02255 0.17696 1.00000
  Ba2 Ba 0.41311 0.97721 0.32346 1.00000
  Ba3 Ba 0.08709 0.97745 0.82304 1.00000
  Ba4 Ba 0.58689 0.02279 0.67654 1.00000
  Ba5 Ba 0.89562 0.74996 0.47700 1.00000
  Ba6 Ba 0.39584 0.25027 0.02279 1.00000
  Ba7 Ba 0.10438 0.25004 0.52300 1.00000
  Ba8 Ba 0.60416 0.74973 0.97721 1.00000
  Sn1 Sn 0.18913 0.74801 0.10325 1.00000
  Sn2 Sn 0.68921 0.25247 0.39665 1.00000
  Sn3 Sn 0.81087 0.25199 0.89675 1.00000
  Sn4 Sn 0.31079 0.74753 0.60335 1.00000
  S1 S 0.84392 0.44298 0.42690 1.00000
  S2 S 0.34253 0.55686 0.07265 1.00000
  S3 S 0.15608 0.55702 0.57310 1.00000
  S4 S 0.65747 0.44314 0.92735 1.00000
  S5 S 0.13240 0.78028 0.29003 1.00000
  S6 S 0.63251 0.21956 0.20991 1.00000
  S7 S 0.86760 0.21972 0.70997 1.00000
  S8 S 0.36749 0.78044 0.79009 1.00000
  S9 S 0.83256 0.05566 0.43929 1.00000
  S10 S 0.33356 0.94437 0.06117 1.00000
  S11 S 0.16744 0.94434 0.56071 1.00000
  S12 S 0.66644 0.05563 0.93883 1.00000
  S13 S 0.96798 0.75855 0.99634 1.00000
  S14 S 0.46821 0.24270 0.50372 1.00000
  S15 S 0.03202 0.24145 0.00366 1.00000
  S16 S 0.53179 0.75730 0.49628 1.00000
  Cl1 Cl 0.18020 0.21380 0.27469 1.00000
  Cl2 Cl 0.68014 0.78586 0.22550 1.00000
  Cl3 Cl 0.81980 0.78620 0.72531 1.00000
  Cl4 Cl 0.31986 0.21414 0.77450 1.00000

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