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InSBr2

Alexandria ALEX

Alex-ID: agm002129014 · 空间群: C2 (#5)

基础信息

化学式
InSBr2
Alex-ID
agm002129014
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
300.37
ų
晶胞参数 a
7.3498
Å
晶胞参数 b
7.4342
Å
晶胞参数 c
7.5208
Å
α 角
63.24
°
β 角
60.86
°
γ 角
60.58
°

组成

元素组成(原子分数)
组成信息
化学式
InSBr2
S
2.00 · 25.0%
Br
4.00 · 50.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0768
eV/atom
形成能
-0.7347
eV/atom
校正后总能量
-26.3630
eV
原始总能量
-25.0361
eV

电子结构

间接带隙
1.3197
eV
直接带隙
1.3709
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6684_spg5

分解产物

InSBr InBr3 In(S4Br)4

计算时间

2021-11-16 14:53:19

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: agm002129014).

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 agm002129014
data_agm002129014
_cell_length_a     7.34977
_cell_length_b     7.43423
_cell_length_c     7.52078
_cell_angle_alpha  63.24311
_cell_angle_beta   60.86131
_cell_angle_gamma  60.57589
_cell_volume       300.36514
_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
  S1 S 0.33874 0.51579 0.38648 1.00000
  S2 S 0.15143 0.78145 0.49534 1.00000
  Br1 Br 0.91228 0.28866 0.55865 1.00000
  Br2 Br 0.56330 0.87097 0.91095 1.00000
  Br3 Br 0.25677 0.42696 0.97084 1.00000
  Br4 Br 0.67007 0.00998 0.32256 1.00000
  In1 In 0.54772 0.24970 0.62943 1.00000
  In2 In 0.33713 0.04819 0.25237 1.00000
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