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Cs5SI2Br

Alexandria ALEX

Alex-ID: agm005151391 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Cs5SI2Br
Alex-ID
agm005151391
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
1,057.24
ų
晶胞参数 a
5.3137
Å
晶胞参数 b
11.5230
Å
晶胞参数 c
17.7447
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.33
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5SI2Br
Cs
10.00 · 55.6%
S
2.00 · 11.1%
I
4.00 · 22.2%
Br
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-1.4565
eV/atom
校正后总能量
-52.5829
eV
原始总能量
-51.2560
eV

电子结构

间接带隙
1.5890
eV
直接带隙
1.7622
eV
费米能级态密度
-0.0001
总磁矩
0.3068
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

Cs5IBr4 Cs2S CsI

计算时间

2023-01-19 13:53:43.574714

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: agm005151391).

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 agm005151391
data_agm005151391
_cell_length_a     5.31372
_cell_length_b     11.52302
_cell_length_c     17.74473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.33062
_cell_volume       1057.23654
_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 0.38292 0.76584 0.99214 1.00000
  Cs2 Cs 0.71316 0.42631 0.91474 1.00000
  Cs3 Cs 0.49536 0.99071 0.76919 1.00000
  Cs4 Cs 0.25146 0.50292 0.65339 1.00000
  Cs5 Cs 0.91063 0.82126 0.56825 1.00000
  Cs6 Cs 0.61708 0.23416 0.49214 1.00000
  Cs7 Cs 0.28684 0.57369 0.41474 1.00000
  Cs8 Cs 0.50464 0.00929 0.26919 1.00000
  Cs9 Cs 0.74854 0.49708 0.15339 1.00000
  Cs10 Cs 0.08937 0.17874 0.06825 1.00000
  S1 S 0.76387 0.52775 0.53097 1.00000
  S2 S 0.23613 0.47225 0.03097 1.00000
  I1 I 0.86628 0.73255 0.79253 1.00000
  I2 I 0.07737 0.15474 0.65241 1.00000
  I3 I 0.13372 0.26745 0.29253 1.00000
  I4 I 0.92263 0.84526 0.15241 1.00000
  Br1 Br 0.54904 0.09808 0.95035 1.00000
  Br2 Br 0.45096 0.90192 0.45035 1.00000
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