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Cs2In(BS3)2

Alexandria ALEX

Alex-ID: agm004577976 · 空间群: C2/m (#12)

基础信息

化学式
Cs2In(BS3)2
Alex-ID
agm004577976
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
313.26
ų
晶胞参数 a
6.4908
Å
晶胞参数 b
6.6310
Å
晶胞参数 c
8.9065
Å
α 角
107.72
°
β 角
90.00
°
γ 角
119.30
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2In(BS3)2
Cs
2.00 · 18.2%
In
1.00 · 9.1%
B
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1709
eV/atom
形成能
-0.9732
eV/atom
校正后总能量
-53.3075
eV
原始总能量
-49.3267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
1.8301
总磁矩
0.1535
μB

其他信息

原型 ID

AB2C2D6_332_spg12

分解产物

BS2 CsInS2 CsBS2

计算时间

2022-06-23 06:12:09.652818

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: agm004577976).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004577976
data_agm004577976
_cell_length_a     6.49080
_cell_length_b     6.63101
_cell_length_c     8.90648
_cell_angle_alpha  107.72226
_cell_angle_beta   90.00000
_cell_angle_gamma  119.30298
_cell_volume       313.26135
_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
  Cs1 Cs 0.68647 0.37293 0.13387 1.00000
  Cs2 Cs 0.31353 0.62707 0.86613 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  B1 B 0.93951 0.87902 0.65849 1.00000
  B2 B 0.06049 0.12098 0.34151 1.00000
  S1 S 0.77821 0.55642 0.53898 1.00000
  S2 S 0.21391 0.94816 0.26999 1.00000
  S3 S 0.26575 0.05184 0.73001 1.00000
  S4 S 0.78609 0.05184 0.73001 1.00000
  S5 S 0.73425 0.94816 0.26999 1.00000
  S6 S 0.22179 0.44358 0.46102 1.00000
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