Y7SiSe5

Alexandria ALEX

Alex-ID: agm006074098 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Y7SiSe5

Alex-ID

agm006074098

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

647.58

Å³

晶胞参数 a

4.0516

晶胞参数 b

6.9528

晶胞参数 c

24.0308

α 角

90.00

β 角

90.00

γ 角

106.94

组成

元素组成（原子分数）

组成信息

化学式

Y7SiSe5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

能量与稳定性

凸包上方能量

0.0439

eV/atom

形成能

-1.5034

eV/atom

校正后总能量

-175.3224

原始总能量

-175.3224

电子结构

间接带隙

0.0000

直接带隙

0.0079

费米能级态密度

15.4118

总磁矩

0.0001

μB

其他信息

原型 ID

AB5C7_26_spg63

分解产物

Y6SiSe5 Y

计算时间

2023-08-09 13:22:17.558615

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: agm006074098).

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 agm006074098
data_agm006074098
_cell_length_a     4.05162
_cell_length_b     6.95285
_cell_length_c     24.03083
_cell_angle_alpha  89.99831
_cell_angle_beta   90.00000
_cell_angle_gamma  106.93962
_cell_volume       647.58347
_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 0.46157 0.92315 0.24997 1.00000
  Y2 Y 0.53899 0.07797 0.74997 1.00000
  Y3 Y 0.63889 0.27778 0.03817 1.00000
  Y4 Y 0.36209 0.72418 0.96187 1.00000
  Y5 Y 0.36170 0.72340 0.53816 1.00000
  Y6 Y 0.63852 0.27705 0.46186 1.00000
  Y7 Y 0.19505 0.39011 0.18163 1.00000
  Y8 Y 0.80579 0.61158 0.81835 1.00000
  Y9 Y 0.80547 0.61095 0.68163 1.00000
  Y10 Y 0.19478 0.38956 0.31835 1.00000
  Y11 Y 0.90514 0.81027 0.12094 1.00000
  Y12 Y 0.09582 0.19164 0.87900 1.00000
  Y13 Y 0.09539 0.19079 0.62091 1.00000
  Y14 Y 0.90475 0.80949 0.37895 1.00000
  Si1 Si 0.80816 0.61633 0.25010 1.00000
  Si2 Si 0.19239 0.38478 0.75011 1.00000
  Se1 Se 0.00050 0.00100 0.00000 1.00000
  Se2 Se 0.72291 0.44583 0.92791 1.00000
  Se3 Se 0.27802 0.55604 0.07211 1.00000
  Se4 Se 0.55207 0.10414 0.35556 1.00000
  Se5 Se 0.44815 0.89630 0.64446 1.00000
  Se6 Se 0.00010 0.00019 0.49999 1.00000
  Se7 Se 0.27770 0.55540 0.42789 1.00000
  Se8 Se 0.72255 0.44509 0.57210 1.00000
  Se9 Se 0.44852 0.89703 0.85556 1.00000
  Se10 Se 0.55239 0.10478 0.14445 1.00000

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