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Y(SiH3)2

Alexandria ALEX

Alex-ID: agm097763136 · 空间群: C2 (#5)

基础信息

化学式
Y(SiH3)2
Alex-ID
agm097763136
元素数
3
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
93.59
ų
晶胞参数 a
3.7950
Å
晶胞参数 b
3.7987
Å
晶胞参数 c
7.1505
Å
α 角
86.95
°
β 角
93.12
°
γ 角
114.53
°

组成

元素组成(原子分数)
组成信息
化学式
Y(SiH3)2
Y
1.00 · 11.1%
Si
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2985
eV/atom
形成能
-0.0569
eV/atom
校正后总能量
-37.2598
eV
原始总能量
-37.2598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.9453
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_761_spg12

分解产物

SiH4 YH3 Si

计算时间

2025-04-29 17:46:47

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: agm097763136).

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 agm097763136
data_agm097763136
_cell_length_a     3.79504
_cell_length_b     3.79874
_cell_length_c     7.15055
_cell_angle_alpha  86.94899
_cell_angle_beta   93.12447
_cell_angle_gamma  114.53093
_cell_volume       93.58756
_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 0.70343 0.70469 0.24939 1.00000
  Si1 Si 0.13059 0.10587 0.93461 1.00000
  Si2 Si 0.10646 0.12966 0.56490 1.00000
  H1 H 0.49447 0.48870 0.93802 1.00000
  H2 H 0.48839 0.49426 0.56165 1.00000
  H3 H 0.02901 0.34472 0.22727 1.00000
  H4 H 0.93633 0.26581 0.74686 1.00000
  H5 H 0.34413 0.03001 0.27478 1.00000
  H6 H 0.26718 0.93628 0.75253 1.00000
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