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Sr2GaCu2

Alexandria ALEX

Alex-ID: agm002145779 · 空间群: Immm (#71)

基础信息

化学式
Sr2GaCu2
Alex-ID
agm002145779
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
123.45
ų
晶胞参数 a
4.3454
Å
晶胞参数 b
5.8952
Å
晶胞参数 c
6.0482
Å
α 角
119.07
°
β 角
111.04
°
γ 角
90.04
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2GaCu2
Sr
2.00 · 40.0%
Cu
2.00 · 40.0%
Ga
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0317
eV/atom
形成能
-0.1739
eV/atom
校正后总能量
-15.5976
eV
原始总能量
-15.5976
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
5.4207
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_47_spg71

分解产物

Sr8Ga7 SrGaCu2 SrCu

计算时间

2018-05-23 14:08:48

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: agm002145779).

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 agm002145779
data_agm002145779
_cell_length_a     4.34543
_cell_length_b     5.89523
_cell_length_c     6.04815
_cell_angle_alpha  119.06828
_cell_angle_beta   111.03826
_cell_angle_gamma  90.03550
_cell_volume       123.45078
_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 0.81110 0.31109 0.62221 1.00000
  Sr2 Sr 0.18890 0.68891 0.37779 1.00000
  Cu1 Cu 0.50023 0.77494 0.99986 1.00000
  Cu2 Cu 0.49977 0.22506 0.00014 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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