SrSiSe3

Alexandria ALEX

Alex-ID: agm005752567 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrSiSe3

Alex-ID

agm005752567

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

652.72

Å³

晶胞参数 a

7.2807

晶胞参数 b

8.2460

晶胞参数 c

10.9837

α 角

90.00

β 角

98.17

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrSiSe3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0533

eV/atom

形成能

-1.0489

eV/atom

校正后总能量

-91.3160

原始总能量

-91.3160

电子结构

间接带隙

2.1194

直接带隙

2.2218

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6094_spg14

分解产物

Sr2SiSe4 SiSe2

计算时间

2023-07-05 21:24:22.534013

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: agm005752567).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005752567
data_agm005752567
_cell_length_a     7.28069
_cell_length_b     8.24597
_cell_length_c     10.98370
_cell_angle_alpha  90.00000
_cell_angle_beta   98.17356
_cell_angle_gamma  90.00000
_cell_volume       652.72263
_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
  Sr1 Sr 0.00040 0.66760 0.28977 1.00000
  Sr2 Sr 0.49960 0.16760 0.21023 1.00000
  Sr3 Sr 0.99960 0.33240 0.71023 1.00000
  Sr4 Sr 0.50040 0.83240 0.78977 1.00000
  Si1 Si 0.50225 0.60769 0.11430 1.00000
  Si2 Si 0.99775 0.10769 0.38570 1.00000
  Si3 Si 0.49775 0.39231 0.88570 1.00000
  Si4 Si 0.00225 0.89231 0.61430 1.00000
  Se1 Se 0.16124 0.66008 0.60308 1.00000
  Se2 Se 0.33876 0.16008 0.89692 1.00000
  Se3 Se 0.83876 0.33992 0.39692 1.00000
  Se4 Se 0.66124 0.83992 0.10308 1.00000
  Se5 Se 0.89459 0.96954 0.78563 1.00000
  Se6 Se 0.60541 0.46954 0.71437 1.00000
  Se7 Se 0.10541 0.03046 0.21437 1.00000
  Se8 Se 0.39459 0.53046 0.28563 1.00000
  Se9 Se 0.78175 0.90915 0.43594 1.00000
  Se10 Se 0.71825 0.40915 0.06406 1.00000
  Se11 Se 0.21825 0.09085 0.56406 1.00000
  Se12 Se 0.28175 0.59085 0.93594 1.00000

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