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Sr4InGa

Alexandria ALEX

Alex-ID: agm005807450 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Sr4InGa
Alex-ID
agm005807450
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
466.40
ų
晶胞参数 a
6.4889
Å
晶胞参数 b
9.0898
Å
晶胞参数 c
9.0898
Å
α 角
112.85
°
β 角
100.51
°
γ 角
100.51
°

组成

元素组成（原子分数）
组成信息
化学式
Sr4InGa
Sr
8.00 · 66.7%
In
2.00 · 16.7%
Ga
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-0.2557
eV/atom
校正后总能量
-28.1821
eV
原始总能量
-28.1821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
11.9084
总磁矩
0.0024
μB

其他信息

原型 ID

ABC4_1160_spg15

分解产物

Sr5InGa2 Sr28In11 Sr

计算时间

2023-07-28 10:18:24.069045

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: agm005807450).

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 agm005807450
data_agm005807450
_cell_length_a     6.48895
_cell_length_b     9.08979
_cell_length_c     9.08979
_cell_angle_alpha  112.85342
_cell_angle_beta   100.51159
_cell_angle_gamma  100.51158
_cell_volume       466.39938
_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 0.85700 0.62622 0.77330 1.00000
  Sr2 Sr 0.05814 0.94057 0.29052 1.00000
  Sr3 Sr 0.64300 0.22670 0.37378 1.00000
  Sr4 Sr 0.44186 0.70948 0.05943 1.00000
  Sr5 Sr 0.55814 0.29052 0.94057 1.00000
  Sr6 Sr 0.35700 0.77330 0.62622 1.00000
  Sr7 Sr 0.94186 0.05943 0.70948 1.00000
  Sr8 Sr 0.14300 0.37378 0.22670 1.00000
  In1 In 0.75000 0.63094 0.36906 1.00000
  In2 In 0.25000 0.36906 0.63094 1.00000
  Ga1 Ga 0.25000 0.99818 0.00182 1.00000
  Ga2 Ga 0.75000 0.00182 0.99818 1.00000
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