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Ba6SnTe3I2

Alexandria ALEX

Alex-ID: agm004635408 · 空间群: C2/m (#12)

基础信息

化学式
Ba6SnTe3I2
Alex-ID
agm004635408
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
549.22
ų
晶胞参数 a
8.7739
Å
晶胞参数 b
8.7739
Å
晶胞参数 c
8.7241
Å
α 角
99.62
°
β 角
99.62
°
γ 角
119.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ba6SnTe3I2
Ba
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
3.00 · 25.0%
I
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-1.5004
eV/atom
校正后总能量
-46.0691
eV
原始总能量
-46.0691
eV

电子结构

间接带隙
0.3487
eV
直接带隙
0.4092
eV
费米能级态密度
-0.1559
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Ba3SnI2 BaTe

计算时间

2022-06-29 20:35:40.664333

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: agm004635408).

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 agm004635408
data_agm004635408
_cell_length_a     8.77394
_cell_length_b     8.77394
_cell_length_c     8.72412
_cell_angle_alpha  99.62489
_cell_angle_beta   99.62489
_cell_angle_gamma  119.83572
_cell_volume       549.21622
_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 0.91443 0.60109 0.74321 1.00000
  Ba2 Ba 0.77460 0.77460 0.25844 1.00000
  Ba3 Ba 0.08557 0.39891 0.25679 1.00000
  Ba4 Ba 0.60109 0.91443 0.74321 1.00000
  Ba5 Ba 0.22540 0.22540 0.74156 1.00000
  Ba6 Ba 0.39891 0.08557 0.25679 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17395 0.82605 0.50000 1.00000
  Te2 Te 0.82605 0.17395 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  I1 I 0.33464 0.66536 0.00000 1.00000
  I2 I 0.66536 0.33464 0.00000 1.00000
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