导航

HEAS Data Platform · 材料科学计算数据库

Sr2Si2Pt3

Alexandria ALEX

Alex-ID: agm003309342 · 空间群: C2/m (#12)

基础信息

化学式
Sr2Si2Pt3
Alex-ID
agm003309342
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
148.37
ų
晶胞参数 a
3.9563
Å
晶胞参数 b
6.0884
Å
晶胞参数 c
7.3733
Å
α 角
116.32
°
β 角
90.00
°
γ 角
108.96
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Si2Pt3
Sr
2.00 · 28.6%
Si
2.00 · 28.6%
Pt
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
-0.8048
eV/atom
校正后总能量
-38.1230
eV
原始总能量
-38.1230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1201
eV
费米能级态密度
2.6203
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_252_spg12

分解产物

SrSiPt2 SrSiPt

计算时间

2022-02-03 22:55:04.007756

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: agm003309342).

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 agm003309342
data_agm003309342
_cell_length_a     3.95631
_cell_length_b     6.08839
_cell_length_c     7.37331
_cell_angle_alpha  116.31502
_cell_angle_beta   90.00000
_cell_angle_gamma  108.95988
_cell_volume       148.37368
_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 0.87419 0.74837 0.23929 1.00000
  Sr2 Sr 0.12581 0.25163 0.76071 1.00000
  Si1 Si 0.85532 0.71064 0.77194 1.00000
  Si2 Si 0.14468 0.28936 0.22806 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.65054 0.30108 0.42350 1.00000
  Pt3 Pt 0.34946 0.69892 0.57650 1.00000
获取直接链接