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Sr2SiPt2

Alexandria ALEX

Alex-ID: agm002242555 · 空间群: C2/c (#15)

基础信息

化学式
Sr2SiPt2
Alex-ID
agm002242555
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
234.17
ų
晶胞参数 a
5.7845
Å
晶胞参数 b
5.7845
Å
晶胞参数 c
8.0113
Å
α 角
80.72
°
β 角
80.72
°
γ 角
62.83
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2SiPt2
Sr
4.00 · 40.0%
Si
2.00 · 20.0%
Pt
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0501
eV/atom
形成能
-0.8561
eV/atom
校正后总能量
-50.5175
eV
原始总能量
-50.5175
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
6.2566
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_18_spg15

分解产物

SrSiPt SrPt

计算时间

2023-03-26 21:04:39.473239

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: agm002242555).

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 agm002242555
data_agm002242555
_cell_length_a     5.78450
_cell_length_b     5.78451
_cell_length_c     8.01128
_cell_angle_alpha  80.71596
_cell_angle_beta   80.71574
_cell_angle_gamma  62.82574
_cell_volume       234.17343
_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
  Sr1 Sr 0.72554 0.96697 0.15252 1.00000
  Sr2 Sr 0.03303 0.27446 0.34748 1.00000
  Sr3 Sr 0.27446 0.03303 0.84748 1.00000
  Sr4 Sr 0.96697 0.72554 0.65252 1.00000
  Si1 Si 0.58663 0.41337 0.75000 1.00000
  Si2 Si 0.41337 0.58663 0.25000 1.00000
  Pt1 Pt 0.75119 0.49186 0.99537 1.00000
  Pt2 Pt 0.50814 0.24881 0.50463 1.00000
  Pt3 Pt 0.24880 0.50814 0.00463 1.00000
  Pt4 Pt 0.49186 0.75119 0.49537 1.00000
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