Si(SbSe2)2

Alexandria ALEX

Alex-ID: agm003446452 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Si(SbSe2)2

Alex-ID

agm003446452

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

452.39

Å³

晶胞参数 a

7.6234

晶胞参数 b

6.7964

晶胞参数 c

9.1571

α 角

90.00

β 角

107.54

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Si(SbSe2)2

2.00 · 14.3%

4.00 · 28.6%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1420

eV/atom

形成能

-0.1794

eV/atom

校正后总能量

-57.7725

原始总能量

-57.7725

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

4.8238

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_1663_spg11

分解产物

Sb2Se3 Sb SiSe2

计算时间

2022-02-19 21:00:31.252896

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: agm003446452).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003446452
data_agm003446452
_cell_length_a     7.62337
_cell_length_b     6.79638
_cell_length_c     9.15707
_cell_angle_alpha  90.00000
_cell_angle_beta   107.53503
_cell_angle_gamma  90.00000
_cell_volume       452.39474
_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 0.33607 0.75000 0.23542 1.00000
  Si2 Si 0.66393 0.25000 0.76458 1.00000
  Sb1 Sb 0.85084 0.75000 0.02438 1.00000
  Sb2 Sb 0.14916 0.25000 0.97562 1.00000
  Sb3 Sb 0.29537 0.25000 0.32411 1.00000
  Sb4 Sb 0.70463 0.75000 0.67589 1.00000
  Se1 Se 0.54291 0.49840 0.28838 1.00000
  Se2 Se 0.16868 0.75000 0.96857 1.00000
  Se3 Se 0.83132 0.25000 0.03143 1.00000
  Se4 Se 0.54291 0.00160 0.28838 1.00000
  Se5 Se 0.88530 0.25000 0.65124 1.00000
  Se6 Se 0.45709 0.99840 0.71162 1.00000
  Se7 Se 0.45709 0.50160 0.71162 1.00000
  Se8 Se 0.11470 0.75000 0.34876 1.00000

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