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Sr6Sb3IBr2

Alexandria ALEX

Alex-ID: agm034320789 · 空间群: C2/m (#12)

基础信息

化学式
Sr6Sb3IBr2
Alex-ID
agm034320789
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
464.89
ų
晶胞参数 a
10.6369
Å
晶胞参数 b
10.6369
Å
晶胞参数 c
9.4825
Å
α 角
78.76
°
β 角
101.24
°
γ 角
153.75
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6Sb3IBr2
Sr
6.00 · 50.0%
Sb
3.00 · 25.0%
I
1.00 · 8.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-1.4033
eV/atom
校正后总能量
-44.2391
eV
原始总能量
-44.2391
eV

电子结构

间接带隙
1.1364
eV
直接带隙
1.1364
eV
费米能级态密度
-0.0039
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Sr3SbBr3 Sr3SbI3 Sr5Sb3Br

计算时间

2025-03-02 07:01:22

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: agm034320789).

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 agm034320789
data_agm034320789
_cell_length_a     10.63693
_cell_length_b     10.63693
_cell_length_c     9.48249
_cell_angle_alpha  78.76303
_cell_angle_beta   101.23697
_cell_angle_gamma  153.75224
_cell_volume       464.89344
_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
  Sr1 Sr 0.32473 0.67527 0.43097 1.00000
  Sr2 Sr 0.66082 0.33918 0.09849 1.00000
  Sr3 Sr 0.67527 0.32473 0.56903 1.00000
  Sr4 Sr 0.99402 0.00598 0.77128 1.00000
  Sr5 Sr 0.00598 0.99402 0.22872 1.00000
  Sr6 Sr 0.33918 0.66082 0.90151 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83410 0.16590 0.66746 1.00000
  Sb3 Sb 0.16590 0.83410 0.33254 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.83220 0.16780 0.16455 1.00000
  Br2 Br 0.16780 0.83220 0.83545 1.00000
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