导航

HEAS Data Platform · 材料科学计算数据库

Si4Te5I2

Alexandria ALEX

Alex-ID: agm005656237 · 空间群: C2/m (#12)

基础信息

化学式
Si4Te5I2
Alex-ID
agm005656237
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
390.41
ų
晶胞参数 a
7.3937
Å
晶胞参数 b
10.3339
Å
晶胞参数 c
8.2911
Å
α 角
43.60
°
β 角
63.52
°
γ 角
69.04
°

组成

元素组成(原子分数)
组成信息
化学式
Si4Te5I2
Si
4.00 · 36.4%
Te
5.00 · 45.5%
I
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2224
eV/atom
形成能
0.1080
eV/atom
校正后总能量
-39.3123
eV
原始总能量
-39.3123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0336
eV
费米能级态密度
3.7250
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_793_spg12

分解产物

SiTe2 Si SiI3

计算时间

2023-06-22 14:51:22.086705

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: agm005656237).

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 agm005656237
data_agm005656237
_cell_length_a     7.39373
_cell_length_b     10.33385
_cell_length_c     8.29107
_cell_angle_alpha  43.60026
_cell_angle_beta   63.51999
_cell_angle_gamma  69.03828
_cell_volume       390.41019
_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
  Si1 Si 0.22273 0.07009 0.48445 1.00000
  Si2 Si 0.77727 0.92991 0.51555 1.00000
  Si3 Si 0.45305 0.15487 0.93902 1.00000
  Si4 Si 0.54695 0.84513 0.06098 1.00000
  Te1 Te 0.92179 0.80354 0.85636 1.00000
  Te2 Te 0.07821 0.19646 0.14364 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.41831 0.80354 0.85636 1.00000
  Te5 Te 0.58169 0.19646 0.14364 1.00000
  I1 I 0.08016 0.29781 0.54188 1.00000
  I2 I 0.91984 0.70219 0.45812 1.00000
获取直接链接