Y3SiS2

Alexandria ALEX

Alex-ID: agm033404500 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y3SiS2

Alex-ID

agm033404500

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

545.23

Å³

晶胞参数 a

13.2893

晶胞参数 b

12.6720

晶胞参数 c

6.9353

α 角

79.49

β 角

69.64

γ 角

30.87

组成

元素组成（原子分数）

组成信息

化学式

Y3SiS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0110

eV/atom

形成能

-1.8719

eV/atom

校正后总能量

-177.1946

原始总能量

-171.8869

电子结构

间接带隙

0.0000

直接带隙

0.0061

费米能级态密度

4.4561

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Y3SiS2

计算时间

2025-04-15 09:37:39

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: agm033404500).

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 agm033404500
data_agm033404500
_cell_length_a     13.28929
_cell_length_b     12.67199
_cell_length_c     6.93533
_cell_angle_alpha  79.48616
_cell_angle_beta   69.64250
_cell_angle_gamma  30.87134
_cell_volume       545.23120
_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
  Y1 Y 0.16679 0.66498 0.33750 1.00000
  Y2 Y 0.66498 0.16679 0.83074 1.00000
  Y3 Y 0.08321 0.58502 0.91250 1.00000
  Y4 Y 0.58502 0.08321 0.41926 1.00000
  Y5 Y 0.99556 0.50444 0.50444 1.00000
  Y6 Y 0.50444 0.99556 0.99556 1.00000
  Y7 Y 0.41926 0.91250 0.58502 1.00000
  Y8 Y 0.91250 0.41926 0.08321 1.00000
  Y9 Y 0.83074 0.33750 0.66498 1.00000
  Y10 Y 0.33750 0.83074 0.16679 1.00000
  Y11 Y 0.25444 0.74556 0.74556 1.00000
  Y12 Y 0.74556 0.25444 0.25444 1.00000
  Si1 Si 0.41648 0.41648 0.58352 1.00000
  Si2 Si 0.83352 0.83352 0.66648 1.00000
  Si3 Si 0.66648 0.66648 0.83352 1.00000
  Si4 Si 0.58352 0.58352 0.41648 1.00000
  S1 S 0.49933 0.49933 0.00067 1.00000
  S2 S 0.91740 0.91740 0.08260 1.00000
  S3 S 0.33260 0.33260 0.16740 1.00000
  S4 S 0.75067 0.75067 0.24933 1.00000
  S5 S 0.24933 0.24933 0.75067 1.00000
  S6 S 0.16740 0.16740 0.33260 1.00000
  S7 S 0.08260 0.08260 0.91740 1.00000
  S8 S 0.00067 0.00067 0.49933 1.00000

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