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Sr6Ag3Ge5

Alexandria ALEX

Alex-ID: agm017112412 · 空间群: Cm (#8)

基础信息

化学式
Sr6Ag3Ge5
Alex-ID
agm017112412
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
387.70
ų
晶胞参数 a
6.2017
Å
晶胞参数 b
6.2017
Å
晶胞参数 c
15.1355
Å
α 角
71.01
°
β 角
108.99
°
γ 角
134.62
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6Ag3Ge5
Sr
6.00 · 42.9%
Ag
3.00 · 21.4%
Ge
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-0.5115
eV/atom
校正后总能量
-48.9380
eV
原始总能量
-48.9380
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
6.5630
总磁矩
0.0001
μB

其他信息

原型 ID

A3B5C6_10_spg8

分解产物

Sr3AgGe3 SrAg2 SrGe

计算时间

2025-02-24 05:15:34

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: agm017112412).

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 agm017112412
data_agm017112412
_cell_length_a     6.20166
_cell_length_b     6.20166
_cell_length_c     15.13552
_cell_angle_alpha  71.01109
_cell_angle_beta   108.98891
_cell_angle_gamma  134.62327
_cell_volume       387.69695
_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 0.74209 0.25791 0.72669 1.00000
  Sr2 Sr 0.25477 0.74523 0.27156 1.00000
  Sr3 Sr 0.53989 0.46011 0.88351 1.00000
  Sr4 Sr 0.45792 0.54208 0.11913 1.00000
  Sr5 Sr 0.39546 0.60454 0.57592 1.00000
  Sr6 Sr 0.60139 0.39861 0.42316 1.00000
  Ag1 Ag 0.23567 0.76433 0.89255 1.00000
  Ag2 Ag 0.74705 0.25295 0.11126 1.00000
  Ag3 Ag 0.88212 0.11788 0.95940 1.00000
  Ge1 Ge 0.09974 0.90026 0.57375 1.00000
  Ge2 Ge 0.89545 0.10455 0.42414 1.00000
  Ge3 Ge 0.03430 0.96570 0.72318 1.00000
  Ge4 Ge 0.96385 0.03615 0.27485 1.00000
  Ge5 Ge 0.13749 0.86251 0.04091 1.00000
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