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SrGeAu

Alexandria ALEX

Alex-ID: agm069544593 · 空间群: I4_1md (#109)

基础信息

化学式
SrGeAu
Alex-ID
agm069544593
元素数
3
位点数
6
空间群
I4_1md (#109)
晶系
tetragonal
体积
155.06
ų
晶胞参数 a
8.3829
Å
晶胞参数 b
8.3829
Å
晶胞参数 c
8.3829
Å
α 角
149.08
°
β 角
149.08
°
γ 角
44.29
°

组成

元素组成(原子分数)
组成信息
化学式
SrGeAu
Sr
2.00 · 33.3%
Ge
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.6796
eV/atom
校正后总能量
-23.2460
eV
原始总能量
-23.2460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
1.9653
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_619_spg9

分解产物

SrGeAu

计算时间

2025-04-13 22:19:58

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: agm069544593).

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 agm069544593
data_agm069544593
_cell_length_a     8.38287
_cell_length_b     8.38287
_cell_length_c     8.38287
_cell_angle_alpha  149.08205
_cell_angle_beta   149.08205
_cell_angle_gamma  44.29054
_cell_volume       155.06346
_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 0.16784 0.66784 0.50000 1.00000
  Sr2 Sr 0.41784 0.41784 0.00000 1.00000
  Ge1 Ge 0.75052 0.25052 0.50000 1.00000
  Ge2 Ge 0.00052 0.00052 0.00000 1.00000
  Au1 Au 0.58436 0.08436 0.50000 1.00000
  Au2 Au 0.83436 0.83436 0.00000 1.00000
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