导航

HEAS Data Platform · 材料科学计算数据库

SrAlCuGe2

Alexandria ALEX

Alex-ID: agm005016327 · 空间群: I-4m2 (#119)

基础信息

化学式
SrAlCuGe2
Alex-ID
agm005016327
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
100.77
ų
晶胞参数 a
4.3083
Å
晶胞参数 b
4.3083
Å
晶胞参数 c
6.2254
Å
α 角
110.24
°
β 角
110.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrAlCuGe2
Sr
1.00 · 20.0%
Al
1.00 · 20.0%
Cu
1.00 · 20.0%
Ge
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0334
eV/atom
形成能
-0.3456
eV/atom
校正后总能量
-20.5578
eV
原始总能量
-20.5578
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
1.4588
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Sr2CuGe3 Sr(AlGe)2 SrAl6Cu7 Ge

计算时间

2022-07-03 21:04:35.836988

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: agm005016327).

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 agm005016327
data_agm005016327
_cell_length_a     4.30835
_cell_length_b     4.30835
_cell_length_c     6.22535
_cell_angle_alpha  110.24481
_cell_angle_beta   110.24481
_cell_angle_gamma  90.00000
_cell_volume       100.77236
_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 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62112 0.62112 0.24225 1.00000
  Ge2 Ge 0.37888 0.37888 0.75775 1.00000
获取直接链接