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Y5Si3O

Alexandria ALEX

Alex-ID: agm048427705 · 空间群: I4/mcm (#140)

基础信息

化学式
Y5Si3O
Alex-ID
agm048427705
元素数
3
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
402.45
ų
晶胞参数 a
8.6822
Å
晶胞参数 b
8.6822
Å
晶胞参数 c
8.6822
Å
α 角
127.20
°
β 角
127.20
°
γ 角
77.93
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Si3O
Y
10.00 · 55.6%
Si
6.00 · 33.3%
O
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0264
eV/atom
形成能
-1.3293
eV/atom
校正后总能量
-131.0120
eV
原始总能量
-129.6074
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0210
eV
费米能级态密度
10.5757
总磁矩
1.7441
μB

其他信息

原型 ID

AB3C5_254_spg140

分解产物

Y15Si9O YSi Y2O3

计算时间

2024-12-23 07:35:43

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: agm048427705).

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 agm048427705
data_agm048427705
_cell_length_a     8.68225
_cell_length_b     8.68225
_cell_length_c     8.68225
_cell_angle_alpha  127.19895
_cell_angle_beta   127.19895
_cell_angle_gamma  77.92635
_cell_volume       402.44714
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.51196 0.69895 0.50000 1.00000
  Y4 Y 0.19895 0.01196 0.50000 1.00000
  Y5 Y 0.69895 0.19895 0.18699 1.00000
  Y6 Y 0.01196 0.51196 0.81301 1.00000
  Y7 Y 0.48804 0.30105 0.50000 1.00000
  Y8 Y 0.80105 0.98804 0.50000 1.00000
  Y9 Y 0.30105 0.80105 0.81301 1.00000
  Y10 Y 0.98804 0.48804 0.18699 1.00000
  Si1 Si 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Si3 Si 0.86306 0.63694 0.50000 1.00000
  Si4 Si 0.13694 0.36306 0.50000 1.00000
  Si5 Si 0.63694 0.13694 0.77389 1.00000
  Si6 Si 0.36306 0.86306 0.22611 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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