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CsSBr2

Alexandria ALEX

Alex-ID: agm002129003 · 空间群: C2 (#5)

基础信息

化学式
CsSBr2
Alex-ID
agm002129003
元素数
3
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
744.72
ų
晶胞参数 a
12.3014
Å
晶胞参数 b
8.6570
Å
晶胞参数 c
7.0220
Å
α 角
90.00
°
β 角
95.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsSBr2
Cs
4.00 · 25.0%
S
4.00 · 25.0%
Br
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.0673
eV/atom
校正后总能量
-50.3959
eV
原始总能量
-47.7421
eV

电子结构

间接带隙
2.2459
eV
直接带隙
2.2575
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6681_spg5

分解产物

CsSBr2

计算时间

2021-11-16 14:31:20

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: agm002129003).

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 agm002129003
data_agm002129003
_cell_length_a     12.30140
_cell_length_b     8.65700
_cell_length_c     7.02201
_cell_angle_alpha  90.00000
_cell_angle_beta   95.20143
_cell_angle_gamma  90.00000
_cell_volume       744.71730
_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 0.66305 0.00186 0.27400 1.00000
  Cs2 Cs 0.33695 0.00186 0.72600 1.00000
  Cs3 Cs 0.66305 0.50186 0.77400 1.00000
  Cs4 Cs 0.33695 0.50186 0.22600 1.00000
  S1 S 0.02887 0.70026 0.13396 1.00000
  S2 S 0.97113 0.70026 0.86603 1.00000
  S3 S 0.02887 0.20026 0.63396 1.00000
  S4 S 0.97113 0.20026 0.36604 1.00000
  Br1 Br 0.82893 0.38155 0.32023 1.00000
  Br2 Br 0.17107 0.38155 0.67977 1.00000
  Br3 Br 0.82893 0.88155 0.82023 1.00000
  Br4 Br 0.17107 0.88155 0.17977 1.00000
  Br5 Br 0.62749 0.58971 0.26746 1.00000
  Br6 Br 0.37251 0.58971 0.73254 1.00000
  Br7 Br 0.62749 0.08971 0.76746 1.00000
  Br8 Br 0.37251 0.08971 0.23254 1.00000
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