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InSe3Br

Alexandria ALEX

Alex-ID: agm002018229 · 空间群: P1 (#1)

基础信息

化学式
InSe3Br
Alex-ID
agm002018229
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
369.17
ų
晶胞参数 a
6.8954
Å
晶胞参数 b
7.1794
Å
晶胞参数 c
8.0789
Å
α 角
107.49
°
β 角
101.23
°
γ 角
95.38
°

组成

元素组成(原子分数)
组成信息
化学式
InSe3Br
In
2.00 · 20.0%
Se
6.00 · 60.0%
Br
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
-0.3129
eV/atom
校正后总能量
-32.9579
eV
原始总能量
-32.9579
eV

电子结构

间接带隙
1.3029
eV
直接带隙
1.4259
eV
费米能级态密度
-0.0008
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4356_spg1

分解产物

InSeBr Se

计算时间

2021-11-13 05:49:09.855686

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: agm002018229).

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 agm002018229
data_agm002018229
_cell_length_a     6.89541
_cell_length_b     7.17938
_cell_length_c     8.07890
_cell_angle_alpha  107.48614
_cell_angle_beta   101.23476
_cell_angle_gamma  95.37567
_cell_volume       369.16592
_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
  In1 In 0.73419 0.13949 0.56577 1.00000
  In2 In 0.89513 0.79601 0.88813 1.00000
  Se1 Se 0.46890 0.71843 0.77377 1.00000
  Se2 Se 0.25623 0.44153 0.82892 1.00000
  Se3 Se 0.18886 0.67965 0.07069 1.00000
  Se4 Se 0.86611 0.50753 0.56171 1.00000
  Se5 Se 0.54647 0.62116 0.49242 1.00000
  Se6 Se 0.92560 0.15636 0.87856 1.00000
  Br1 Br 0.81431 0.90973 0.27793 1.00000
  Br2 Br 0.35283 0.10409 0.49368 1.00000
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