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Sr3AcGe2

Alexandria ALEX

Alex-ID: agm005602909 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Sr3AcGe2
Alex-ID
agm005602909
元素数
3
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
412.85
ų
晶胞参数 a
5.0696
Å
晶胞参数 b
8.2487
Å
晶胞参数 c
9.8726
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3AcGe2
Sr
6.00 · 50.0%
Ac
2.00 · 16.7%
Ge
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.4752
eV/atom
校正后总能量
-42.5253
eV
原始总能量
-42.5253
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
7.9680
总磁矩
1.5265
μB

其他信息

原型 ID

AB2C3_208_spg26

分解产物

Sr2Ge Ac4Ge3 Sr

计算时间

2023-08-18 04:15:36.022927

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: agm005602909).

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 agm005602909
data_agm005602909
_cell_length_a     5.06955
_cell_length_b     8.24872
_cell_length_c     9.87264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.84724
_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 0.00000 0.47648 0.91347 1.00000
  Sr2 Sr 0.00000 0.97648 0.08653 1.00000
  Sr3 Sr 0.50000 0.64335 0.17066 1.00000
  Sr4 Sr 0.50000 0.14335 0.82934 1.00000
  Sr5 Sr 0.00000 0.35831 0.32151 1.00000
  Sr6 Sr 0.00000 0.85831 0.67849 1.00000
  Ac1 Ac 0.50000 0.52634 0.58075 1.00000
  Ac2 Ac 0.50000 0.02634 0.41925 1.00000
  Ge1 Ge 0.50000 0.74235 0.85337 1.00000
  Ge2 Ge 0.50000 0.24235 0.14663 1.00000
  Ge3 Ge 0.00000 0.25318 0.63505 1.00000
  Ge4 Ge 0.00000 0.75318 0.36495 1.00000
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