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Ba3SiI2

Alexandria ALEX

Alex-ID: agm019389869 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba3SiI2
Alex-ID
agm019389869
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
546.71
ų
晶胞参数 a
8.6536
Å
晶胞参数 b
8.6536
Å
晶胞参数 c
8.9051
Å
α 角
80.65
°
β 角
80.65
°
γ 角
119.91
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3SiI2
Ba
6.00 · 50.0%
Si
2.00 · 16.7%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1217
eV/atom
校正后总能量
-42.0439
eV
原始总能量
-42.0439
eV

电子结构

间接带隙
0.3338
eV
直接带隙
0.4696
eV
费米能级态密度
0.6448
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4853_spg12

分解产物

Ba3SiI2

计算时间

2024-09-13 13:04:43.021266

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: agm019389869).

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 agm019389869
data_agm019389869
_cell_length_a     8.65356
_cell_length_b     8.65356
_cell_length_c     8.90513
_cell_angle_alpha  80.64733
_cell_angle_beta   80.64733
_cell_angle_gamma  119.91386
_cell_volume       546.71393
_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
  Ba1 Ba 0.29598 0.29598 0.20932 1.00000
  Ba2 Ba 0.70402 0.70402 0.79068 1.00000
  Ba3 Ba 0.92856 0.56076 0.21264 1.00000
  Ba4 Ba 0.56076 0.92856 0.21264 1.00000
  Ba5 Ba 0.43924 0.07144 0.78736 1.00000
  Ba6 Ba 0.07144 0.43924 0.78736 1.00000
  Si1 Si 0.33240 0.66760 0.00000 1.00000
  Si2 Si 0.66760 0.33240 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.15600 0.84400 0.50000 1.00000
  I4 I 0.84400 0.15600 0.50000 1.00000
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