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Sr2Be2Si

Alexandria ALEX

Alex-ID: agm002912201 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr2Be2Si
Alex-ID
agm002912201
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
116.26
ų
晶胞参数 a
6.0014
Å
晶胞参数 b
6.0014
Å
晶胞参数 c
5.3318
Å
α 角
55.75
°
β 角
55.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Be2Si
Sr
2.00 · 40.0%
Si
1.00 · 20.0%
Be
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.4835
eV/atom
形成能
0.2456
eV/atom
校正后总能量
-15.0266
eV
原始总能量
-15.0266
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
2.9414
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_202_spg139

分解产物

Sr5Si3 Sr2Si SrBe13

计算时间

2016-12-12 14:47:43

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: agm002912201).

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 agm002912201
data_agm002912201
_cell_length_a     6.00137
_cell_length_b     6.00137
_cell_length_c     5.33178
_cell_angle_alpha  55.75088
_cell_angle_beta   55.75088
_cell_angle_gamma  90.00000
_cell_volume       116.25911
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.34360 0.34360 0.31280 1.00000
  Be2 Be 0.65640 0.65640 0.68720 1.00000
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