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InIBr

Alexandria ALEX

Alex-ID: agm080394211 · 空间群: P1 (#1)

基础信息

化学式
InIBr
Alex-ID
agm080394211
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
962.07
ų
晶胞参数 a
11.2230
Å
晶胞参数 b
8.7037
Å
晶胞参数 c
11.7893
Å
α 角
115.10
°
β 角
100.29
°
γ 角
103.53
°

组成

元素组成(原子分数)
组成信息
化学式
InIBr
In
6.00 · 33.3%
I
6.00 · 33.3%
Br
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-0.6172
eV/atom
校正后总能量
-47.0657
eV
原始总能量
-47.0657
eV

电子结构

间接带隙
2.1636
eV
直接带隙
2.1704
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_14767_spg1

分解产物

InBr2 InI2

计算时间

2025-03-16 01:25:18.692552

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: agm080394211).

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 agm080394211
data_agm080394211
_cell_length_a     11.22305
_cell_length_b     8.70369
_cell_length_c     11.78935
_cell_angle_alpha  115.09973
_cell_angle_beta   100.29387
_cell_angle_gamma  103.52980
_cell_volume       962.07365
_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 0.76500 0.59917 0.63968 1.00000
  In2 In 0.01606 0.57835 0.41757 1.00000
  In3 In 0.63889 0.10263 0.65252 1.00000
  In4 In 0.34073 0.75439 0.30390 1.00000
  In5 In 0.70390 0.44230 0.06337 1.00000
  In6 In 0.38167 0.55603 0.92174 1.00000
  I1 I 0.17004 0.38102 0.33356 1.00000
  I2 I 0.87534 0.36443 0.81242 1.00000
  I3 I 0.31591 0.85585 0.05243 1.00000
  I4 I 0.49592 0.02672 0.79903 1.00000
  I5 I 0.21665 0.29997 0.68417 1.00000
  I6 I 0.02435 0.79810 0.30287 1.00000
  Br1 Br 0.61924 0.66099 0.92484 1.00000
  Br2 Br 0.41218 0.43684 0.09186 1.00000
  Br3 Br 0.77932 0.36984 0.34544 1.00000
  Br4 Br 0.06825 0.75888 0.66713 1.00000
  Br5 Br 0.52272 0.20799 0.50550 1.00000
  Br6 Br 0.65383 0.80653 0.48197 1.00000
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