Cs5U2S4IBr8

Alexandria ALEX

Alex-ID: agm010913876 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Cs5U2S4IBr8

Alex-ID

agm010913876

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

805.35

Å³

晶胞参数 a

11.3096

晶胞参数 b

11.3096

晶胞参数 c

11.3096

α 角

139.04

β 角

119.53

γ 角

75.64

组成

元素组成（原子分数）

组成信息

化学式

Cs5U2S4IBr8

5.00 · 25.0%

2.00 · 10.0%

4.00 · 20.0%

1.00 · 5.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5993

eV/atom

校正后总能量

-90.2877

原始总能量

-87.6339

电子结构

间接带隙

0.2696

直接带隙

0.2735

费米能级态密度

6.4792

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D5E8_3_spg71

分解产物

Cs5U2S4IBr8

计算时间

2024-12-20 16:41:46

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: agm010913876).

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 agm010913876
data_agm010913876
_cell_length_a     11.30964
_cell_length_b     11.30964
_cell_length_c     11.30964
_cell_angle_alpha  139.03621
_cell_angle_beta   119.53336
_cell_angle_gamma  75.63759
_cell_volume       805.35057
_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 0.07761 0.84057 0.23704 1.00000
  Cs2 Cs 0.92239 0.15943 0.76296 1.00000
  Cs3 Cs 0.39648 0.15943 0.23704 1.00000
  Cs4 Cs 0.60352 0.84057 0.76296 1.00000
  Cs5 Cs 0.00000 0.50000 0.50000 1.00000
  U1 U 0.60497 0.60497 0.00000 1.00000
  U2 U 0.39503 0.39503 1.00000 1.00000
  S1 S 0.40945 0.27312 0.68257 1.00000
  S2 S 0.59055 0.27312 0.86367 1.00000
  S3 S 0.40945 0.72688 0.13633 1.00000
  S4 S 0.59055 0.72688 0.31743 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.72005 0.96848 0.24843 1.00000
  Br2 Br 0.27995 0.52837 0.24843 1.00000
  Br3 Br 0.27995 0.03152 0.75157 1.00000
  Br4 Br 0.72005 0.47163 0.75157 1.00000
  Br5 Br 0.88851 0.63402 0.25448 1.00000
  Br6 Br 0.11149 0.36598 0.74552 1.00000
  Br7 Br 0.62046 0.36598 0.25448 1.00000
  Br8 Br 0.37954 0.63402 0.74552 1.00000

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