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Na2BiAu3

Alexandria ALEX

Alex-ID: agm034897744 · 空间群: P6mm (#183)

基础信息

化学式
Na2BiAu3
Alex-ID
agm034897744
元素数
3
位点数
6
空间群
P6mm (#183)
晶系
hexagonal
体积
149.88
ų
晶胞参数 a
5.7730
Å
晶胞参数 b
5.7730
Å
晶胞参数 c
5.1930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2BiAu3
Na
2.00 · 33.3%
Bi
1.00 · 16.7%
Au
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.1547
eV/atom
形成能
-0.1743
eV/atom
校正后总能量
-17.3970
eV
原始总能量
-17.3970
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
4.3236
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_130_spg191

分解产物

Na2BiAu NaAu2 Bi

计算时间

2024-09-13 13:30:37.983876

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: agm034897744).

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 agm034897744
data_agm034897744
_cell_length_a     5.77298
_cell_length_b     5.77298
_cell_length_c     5.19303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       149.88303
_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 0.33333 0.66667 0.50473 1.00000
  Na2 Na 0.66667 0.33333 0.50473 1.00000
  Bi1 Bi 0.00000 0.00000 0.16472 1.00000
  Au1 Au 0.00000 0.50000 0.99865 1.00000
  Au2 Au 0.50000 0.00000 0.99865 1.00000
  Au3 Au 0.50000 0.50000 0.99865 1.00000
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