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Sr12Ga2Sn5

Alexandria ALEX

Alex-ID: agm003369741 · 空间群: C2/m (#12)

基础信息

化学式
Sr12Ga2Sn5
Alex-ID
agm003369741
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
812.76
ų
晶胞参数 a
8.1022
Å
晶胞参数 b
10.1487
Å
晶胞参数 c
11.3623
Å
α 角
106.84
°
β 角
90.00
°
γ 角
113.53
°

组成

元素组成(原子分数)
组成信息
化学式
Sr12Ga2Sn5
Sr
12.00 · 63.2%
Ga
2.00 · 10.5%
Sn
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
-0.4481
eV/atom
校正后总能量
-54.8614
eV
原始总能量
-54.8614
eV

电子结构

间接带隙
0.3171
eV
直接带隙
0.3818
eV
费米能级态密度
3.6820
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_85_spg12

分解产物

Sr8Ga7 SrGa2 Sr2Sn

计算时间

2022-02-06 21:16:29.891505

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: agm003369741).

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 agm003369741
data_agm003369741
_cell_length_a     8.10224
_cell_length_b     10.14865
_cell_length_c     11.36232
_cell_angle_alpha  106.83573
_cell_angle_beta   90.00000
_cell_angle_gamma  113.52679
_cell_volume       812.76112
_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 0.91612 0.83223 0.20339 1.00000
  Sr2 Sr 0.07805 0.64363 0.89381 1.00000
  Sr3 Sr 0.56558 0.64363 0.89381 1.00000
  Sr4 Sr 0.10285 0.69758 0.45033 1.00000
  Sr5 Sr 0.59473 0.69758 0.45033 1.00000
  Sr6 Sr 0.49205 0.98409 0.80742 1.00000
  Sr7 Sr 0.50795 0.01591 0.19258 1.00000
  Sr8 Sr 0.89715 0.30242 0.54967 1.00000
  Sr9 Sr 0.40527 0.30242 0.54967 1.00000
  Sr10 Sr 0.92195 0.35637 0.10619 1.00000
  Sr11 Sr 0.43442 0.35637 0.10619 1.00000
  Sr12 Sr 0.08388 0.16777 0.79661 1.00000
  Ga1 Ga 0.85197 1.00000 1.00000 1.00000
  Ga2 Ga 0.14803 0.00000 0.00000 1.00000
  Sn1 Sn 0.30362 0.60724 0.65385 1.00000
  Sn2 Sn 0.32644 0.65289 0.16102 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.67356 0.34711 0.83898 1.00000
  Sn5 Sn 0.69638 0.39276 0.34615 1.00000
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