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YSi2Os

Alexandria ALEX

Alex-ID: agm005759703 · 空间群: Pnma (#62)

基础信息

化学式
YSi2Os
Alex-ID
agm005759703
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
282.06
ų
晶胞参数 a
4.0803
Å
晶胞参数 b
6.9690
Å
晶胞参数 c
9.9193
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YSi2Os
Y
4.00 · 25.0%
Si
8.00 · 50.0%
Os
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.7067
eV/atom
校正后总能量
-125.4623
eV
原始总能量
-125.4623
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
6.1094
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1446_spg62

分解产物

YSi Y2Si5Os3

计算时间

2023-07-13 12:12:57.494920

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: agm005759703).

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 agm005759703
data_agm005759703
_cell_length_a     4.08032
_cell_length_b     6.96900
_cell_length_c     9.91929
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.06250
_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 0.75000 0.84688 0.12589 1.00000
  Y2 Y 0.25000 0.15312 0.87411 1.00000
  Y3 Y 0.75000 0.34688 0.37411 1.00000
  Y4 Y 0.25000 0.65312 0.62589 1.00000
  Si1 Si 0.75000 0.85180 0.81579 1.00000
  Si2 Si 0.25000 0.14820 0.18421 1.00000
  Si3 Si 0.75000 0.35180 0.68421 1.00000
  Si4 Si 0.25000 0.64820 0.31579 1.00000
  Si5 Si 0.75000 0.80038 0.42345 1.00000
  Si6 Si 0.25000 0.69962 0.92345 1.00000
  Si7 Si 0.75000 0.30038 0.07655 1.00000
  Si8 Si 0.25000 0.19962 0.57655 1.00000
  Os1 Os 0.25000 0.48322 0.10995 1.00000
  Os2 Os 0.25000 0.98322 0.39005 1.00000
  Os3 Os 0.75000 0.51678 0.89005 1.00000
  Os4 Os 0.75000 0.01678 0.60995 1.00000
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