导航

HEAS Data Platform · 材料科学计算数据库

SiTeBr2

Alexandria ALEX

Alex-ID: agm079348475 · 空间群: Pm-3 (#200)

Alexandria Database API

基础信息

化学式
SiTeBr2
Alex-ID
agm079348475
元素数
3
位点数
24
空间群
Pm-3 (#200)
晶系
cubic
体积
1,140.07
ų
晶胞参数 a
10.4466
Å
晶胞参数 b
10.4466
Å
晶胞参数 c
10.4466
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SiTeBr2
Si
6.00 · 25.0%
Te
6.00 · 25.0%
Br
12.00 · 50.0%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-0.4981
eV/atom
校正后总能量
-83.4168
eV
原始总能量
-83.4168
eV

电子结构

间接带隙
2.2000
eV
直接带隙
2.2035
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_12422_spg200

分解产物

SiBr4 SiTe2

计算时间

2025-03-07 13:02:53

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: agm079348475).

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 agm079348475
data_agm079348475
_cell_length_a     10.44664
_cell_length_b     10.44664
_cell_length_c     10.44664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1140.06676
_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 0.15248 0.50000 0.00000 1.00000
  Si2 Si 0.84752 0.50000 0.00000 1.00000
  Si3 Si 0.00000 0.15248 0.50000 1.00000
  Si4 Si 0.00000 0.84752 0.50000 1.00000
  Si5 Si 0.50000 0.00000 0.15248 1.00000
  Si6 Si 0.50000 0.00000 0.84752 1.00000
  Te1 Te 0.68820 0.00000 0.00000 1.00000
  Te2 Te 0.31180 0.00000 0.00000 1.00000
  Te3 Te 0.00000 0.68820 0.00000 1.00000
  Te4 Te 0.00000 0.31180 0.00000 1.00000
  Te5 Te 0.00000 0.00000 0.68820 1.00000
  Te6 Te 0.00000 0.00000 0.31180 1.00000
  Br1 Br 0.17090 0.71966 0.50000 1.00000
  Br2 Br 0.82910 0.28034 0.50000 1.00000
  Br3 Br 0.82910 0.71966 0.50000 1.00000
  Br4 Br 0.17090 0.28034 0.50000 1.00000
  Br5 Br 0.50000 0.17090 0.71966 1.00000
  Br6 Br 0.50000 0.82910 0.28034 1.00000
  Br7 Br 0.50000 0.82910 0.71966 1.00000
  Br8 Br 0.50000 0.17090 0.28034 1.00000
  Br9 Br 0.71966 0.50000 0.17090 1.00000
  Br10 Br 0.28034 0.50000 0.82910 1.00000
  Br11 Br 0.71966 0.50000 0.82910 1.00000
  Br12 Br 0.28034 0.50000 0.17090 1.00000
获取直接链接