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Na2Sr(GeAu)2

Alexandria ALEX

Alex-ID: agm024580902 · 空间群: R-3m (#166)

基础信息

化学式
Na2Sr(GeAu)2
Alex-ID
agm024580902
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
170.67
ų
晶胞参数 a
10.0299
Å
晶胞参数 b
10.0299
Å
晶胞参数 c
10.0299
Å
α 角
25.99
°
β 角
25.99
°
γ 角
25.99
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Sr(GeAu)2
Na
2.00 · 28.6%
Sr
1.00 · 14.3%
Ge
2.00 · 28.6%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-0.4387
eV/atom
校正后总能量
-23.1876
eV
原始总能量
-23.1876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
5.2260
总磁矩
0.1645
μB

其他信息

原型 ID

AB2C2D2_16_spg166

分解产物

NaGeAu Na2Au Sr2Ge3Au NaAu

计算时间

2025-04-18 16:02:49

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: agm024580902).

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 agm024580902
data_agm024580902
_cell_length_a     10.02994
_cell_length_b     10.02994
_cell_length_c     10.02994
_cell_angle_alpha  25.98937
_cell_angle_beta   25.98937
_cell_angle_gamma  25.98937
_cell_volume       170.66983
_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
  Na1 Na 0.86572 0.86572 0.86572 1.00000
  Na2 Na 0.13428 0.13428 0.13428 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25596 0.25596 0.25596 1.00000
  Ge2 Ge 0.74404 0.74404 0.74404 1.00000
  Au1 Au 0.40928 0.40928 0.40928 1.00000
  Au2 Au 0.59072 0.59072 0.59072 1.00000
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