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NbSi3Au5

Alexandria ALEX

Alex-ID: agm072280992 · 空间群: Pm (#6)

基础信息

化学式
NbSi3Au5
Alex-ID
agm072280992
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
164.49
ų
晶胞参数 a
3.4169
Å
晶胞参数 b
7.3167
Å
晶胞参数 c
6.7413
Å
α 角
102.58
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
NbSi3Au5
Nb
1.00 · 11.1%
Si
3.00 · 33.3%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1657
eV/atom
形成能
-0.0261
eV/atom
校正后总能量
-42.9604
eV
原始总能量
-42.9604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0330
eV
费米能级态密度
3.2872
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1277_spg6

分解产物

SiAu NbSi2 Au

计算时间

2024-09-24 20:36:30.557823

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: agm072280992).

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 agm072280992
data_agm072280992
_cell_length_a     3.41689
_cell_length_b     7.31674
_cell_length_c     6.74125
_cell_angle_alpha  102.57666
_cell_angle_beta   89.99204
_cell_angle_gamma  89.99066
_cell_volume       164.49089
_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
  Nb1 Nb 0.98132 0.97524 0.16432 1.00000
  Si1 Si 0.98142 0.31341 0.39675 1.00000
  Si2 Si 0.98158 0.03507 0.55310 1.00000
  Si3 Si 0.48154 0.81927 0.37543 1.00000
  Au1 Au 0.48138 0.56156 0.55452 1.00000
  Au2 Au 0.48103 0.64938 0.01047 1.00000
  Au3 Au 0.48168 0.94536 0.79590 1.00000
  Au4 Au 0.48120 0.29014 0.11200 1.00000
  Au5 Au 0.98143 0.35230 0.78993 1.00000
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