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SrSi2Ge2O7

Alexandria ALEX

Alex-ID: agm034008300 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式
SrSi2Ge2O7
Alex-ID
agm034008300
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
178.38
ų
晶胞参数 a
8.1273
Å
晶胞参数 b
8.1273
Å
晶胞参数 c
8.1273
Å
α 角
37.50
°
β 角
37.50
°
γ 角
37.50
°

组成

元素组成（原子分数）
组成信息
化学式
SrSi2Ge2O7
Sr
1.00 · 8.3%
Si
2.00 · 16.7%
Ge
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.7876
eV/atom
校正后总能量
-89.9293
eV
原始总能量
-85.0133
eV

电子结构

间接带隙
3.5693
eV
直接带隙
3.8564
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_206_spg166

分解产物

SrSi2Ge2O7

计算时间

2024-10-01 15:03:50.457358

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: agm034008300).

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 agm034008300
data_agm034008300
_cell_length_a     8.12727
_cell_length_b     8.12727
_cell_length_c     8.12727
_cell_angle_alpha  37.49545
_cell_angle_beta   37.49545
_cell_angle_gamma  37.49545
_cell_volume       178.37832
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.92739 0.92739 0.92739 1.00000
  Si2 Si 0.07261 0.07261 0.07261 1.00000
  Ge1 Ge 0.71596 0.71596 0.71596 1.00000
  Ge2 Ge 0.28404 0.28404 0.28404 1.00000
  O1 O 0.57883 0.96939 0.16139 1.00000
  O2 O 0.96939 0.16139 0.57883 1.00000
  O3 O 0.16139 0.57883 0.96939 1.00000
  O4 O 0.83861 0.03061 0.42117 1.00000
  O5 O 0.03061 0.42117 0.83861 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42117 0.83861 0.03061 1.00000
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