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Na5In5Au2

Alexandria ALEX

Alex-ID: agm005653481 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na5In5Au2
Alex-ID
agm005653481
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
305.69
ų
晶胞参数 a
5.0857
Å
晶胞参数 b
8.5690
Å
晶胞参数 c
8.0321
Å
α 角
70.46
°
β 角
71.54
°
γ 角
72.74
°

组成

元素组成（原子分数）
组成信息
化学式
Na5In5Au2
Na
5.00 · 41.7%
In
5.00 · 41.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
-0.1864
eV/atom
校正后总能量
-29.2355
eV
原始总能量
-29.2355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0457
eV
费米能级态密度
3.9283
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Na3In2Au NaIn2Au NaIn

计算时间

2023-06-19 03:46:19.090800

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: agm005653481).

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 agm005653481
data_agm005653481
_cell_length_a     5.08570
_cell_length_b     8.56905
_cell_length_c     8.03207
_cell_angle_alpha  70.45519
_cell_angle_beta   71.54343
_cell_angle_gamma  72.73764
_cell_volume       305.68526
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.41148 0.26988 0.90717 1.00000
  Na3 Na 0.31863 0.03219 0.33055 1.00000
  Na4 Na 0.68137 0.96781 0.66945 1.00000
  Na5 Na 0.58852 0.73012 0.09283 1.00000
  In1 In 0.94101 0.74083 0.37715 1.00000
  In2 In 0.23459 0.66933 0.86148 1.00000
  In3 In 0.76541 0.33067 0.13852 1.00000
  In4 In 0.05899 0.25917 0.62285 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.84302 0.55651 0.75745 1.00000
  Au2 Au 0.15698 0.44349 0.24255 1.00000
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