导航

HEAS Data Platform · 材料科学计算数据库

Sr2Cu2Si

Alexandria ALEX

Alex-ID: agm002946292 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr2Cu2Si
Alex-ID
agm002946292
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
120.11
ų
晶胞参数 a
3.5846
Å
晶胞参数 b
3.5846
Å
晶胞参数 c
9.6854
Å
α 角
79.34
°
β 角
79.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Cu2Si
Sr
2.00 · 40.0%
Si
1.00 · 20.0%
Cu
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.2609
eV/atom
形成能
0.0140
eV/atom
校正后总能量
-17.0518
eV
原始总能量
-17.0518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
2.0041
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

Sr3(CuSi)2 SrCu Cu

计算时间

2017-08-17 03:51:27

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: agm002946292).

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 agm002946292
data_agm002946292
_cell_length_a     3.58460
_cell_length_b     3.58460
_cell_length_c     9.68535
_cell_angle_alpha  79.33580
_cell_angle_beta   79.33580
_cell_angle_gamma  90.00000
_cell_volume       120.11322
_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 0.39290 0.39290 0.21420 1.00000
  Sr2 Sr 0.60710 0.60710 0.78580 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
获取直接链接