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AlSbI6

Alexandria ALEX

Alex-ID: agm003220744 · 空间群: C2/m (#12)

基础信息

化学式
AlSbI6
Alex-ID
agm003220744
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
891.83
ų
晶胞参数 a
11.4053
Å
晶胞参数 b
11.4053
Å
晶胞参数 c
7.7807
Å
α 角
71.06
°
β 角
71.06
°
γ 角
74.91
°

组成

元素组成(原子分数)
组成信息
化学式
AlSbI6
Al
2.00 · 12.5%
I
12.00 · 75.0%
Sb
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0013
eV/atom
形成能
-0.4926
eV/atom
校正后总能量
-42.2186
eV
原始总能量
-42.2186
eV

电子结构

间接带隙
2.3177
eV
直接带隙
2.3537
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_101_spg12

分解产物

SbI3 AlI3

计算时间

2021-12-06 05:18:15.429074

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: agm003220744).

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 agm003220744
data_agm003220744
_cell_length_a     11.40532
_cell_length_b     11.40532
_cell_length_c     7.78071
_cell_angle_alpha  71.06080
_cell_angle_beta   71.06080
_cell_angle_gamma  74.91420
_cell_volume       891.82583
_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
  Al1 Al 0.18834 0.18834 0.69463 1.00000
  Al2 Al 0.81166 0.81166 0.30537 1.00000
  I1 I 0.76465 0.40556 0.11882 1.00000
  I2 I 0.59444 0.23535 0.88118 1.00000
  I3 I 0.23535 0.59444 0.88118 1.00000
  I4 I 0.40556 0.76465 0.11882 1.00000
  I5 I 0.98014 0.28495 0.58910 1.00000
  I6 I 0.71505 0.01986 0.41090 1.00000
  I7 I 0.01986 0.71505 0.41090 1.00000
  I8 I 0.28495 0.98014 0.58910 1.00000
  I9 I 0.12421 0.12421 0.05736 1.00000
  I10 I 0.87579 0.87579 0.94264 1.00000
  I11 I 0.33987 0.33987 0.54612 1.00000
  I12 I 0.66013 0.66013 0.45388 1.00000
  Sb1 Sb 0.80923 0.19077 0.00000 1.00000
  Sb2 Sb 0.19077 0.80923 0.00000 1.00000
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