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Ba6SnTe2I3

Alexandria ALEX

Alex-ID: agm004635409 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba6SnTe2I3
Alex-ID
agm004635409
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
551.53
ų
晶胞参数 a
8.7689
Å
晶胞参数 b
8.7689
Å
晶胞参数 c
8.7787
Å
α 角
99.56
°
β 角
99.56
°
γ 角
119.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6SnTe2I3
Ba
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
2.00 · 16.7%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.4467
eV/atom
校正后总能量
-43.8337
eV
原始总能量
-43.8337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.0085
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Ba6SnTe2I3

计算时间

2022-06-29 20:34:30.100414

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: agm004635409).

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 agm004635409
data_agm004635409
_cell_length_a     8.76890
_cell_length_b     8.76890
_cell_length_c     8.77866
_cell_angle_alpha  99.56017
_cell_angle_beta   99.56017
_cell_angle_gamma  119.98001
_cell_volume       551.52623
_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 0.92576 0.60085 0.77657 1.00000
  Ba2 Ba 0.75056 0.75056 0.22542 1.00000
  Ba3 Ba 0.07424 0.39915 0.22343 1.00000
  Ba4 Ba 0.60085 0.92576 0.77657 1.00000
  Ba5 Ba 0.24944 0.24944 0.77458 1.00000
  Ba6 Ba 0.39915 0.07424 0.22343 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33389 0.66611 0.00000 1.00000
  Te2 Te 0.66611 0.33389 0.00000 1.00000
  I1 I 0.17009 0.82991 0.50000 1.00000
  I2 I 0.82991 0.17009 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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