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Sr2GePd6Au

Alexandria ALEX

Alex-ID: agm004921963 · 空间群: C2/m (#12)

基础信息

化学式
Sr2GePd6Au
Alex-ID
agm004921963
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
216.23
ų
晶胞参数 a
6.6285
Å
晶胞参数 b
7.0695
Å
晶胞参数 c
7.0597
Å
α 角
46.06
°
β 角
79.59
°
γ 角
98.47
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2GePd6Au
Sr
2.00 · 20.0%
Ge
1.00 · 10.0%
Pd
6.00 · 60.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-0.5201
eV/atom
校正后总能量
-47.6321
eV
原始总能量
-47.6321
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
4.4312
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_393_spg12

分解产物

Sr2GePd6 SrGe2Pd5 Sr3(Ge3Pd10)2 SrPd2Au

计算时间

2022-07-23 10:51:10.940520

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: agm004921963).

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 agm004921963
data_agm004921963
_cell_length_a     6.62848
_cell_length_b     7.06950
_cell_length_c     7.05971
_cell_angle_alpha  46.06002
_cell_angle_beta   79.59315
_cell_angle_gamma  98.47377
_cell_volume       216.22766
_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 0.76146 0.23213 0.47113 1.00000
  Sr2 Sr 0.23854 0.76787 0.52886 1.00000
  Ge1 Ge 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.22707 0.24815 0.51752 1.00000
  Pd2 Pd 0.59147 0.74719 0.16467 1.00000
  Pd3 Pd 0.23005 0.74612 0.02410 1.00000
  Pd4 Pd 0.76995 0.25387 0.97590 1.00000
  Pd5 Pd 0.40853 0.25281 0.83533 1.00000
  Pd6 Pd 0.77293 0.75185 0.48248 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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