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InSBr2

Alexandria ALEX

Alex-ID: agm002129017 · 空间群: P1 (#1)

基础信息

化学式
InSBr2
Alex-ID
agm002129017
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
318.14
ų
晶胞参数 a
6.8215
Å
晶胞参数 b
7.3140
Å
晶胞参数 c
8.0788
Å
α 角
97.60
°
β 角
110.04
°
γ 角
116.67
°

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
0.1867
eV/atom
形成能
-0.6247
eV/atom
校正后总能量
-25.4836
eV
原始总能量
-24.1566
eV

电子结构

间接带隙
1.8594
eV
直接带隙
1.9289
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6687_spg1

分解产物

InSBr InBr3 In(S4Br)4

计算时间

2021-11-16 15:26:54

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: agm002129017).

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 agm002129017
data_agm002129017
_cell_length_a     6.82150
_cell_length_b     7.31404
_cell_length_c     8.07883
_cell_angle_alpha  97.60193
_cell_angle_beta   110.03933
_cell_angle_gamma  116.66605
_cell_volume       318.14327
_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 0.03543 0.32029 0.62044 1.00000
  S2 S 0.23077 0.20390 0.76274 1.00000
  Br1 Br 0.65755 0.56744 0.44583 1.00000
  Br2 Br 0.07355 0.71168 0.01816 1.00000
  Br3 Br 0.88042 0.15260 0.30607 1.00000
  Br4 Br 0.61235 0.94814 0.83710 1.00000
  In1 In 0.91067 0.85966 0.77361 1.00000
  In2 In 0.43840 0.08191 0.46981 1.00000
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