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Na3Zn5Au2

Alexandria ALEX

Alex-ID: agm003344580 · 空间群: Ibam (#72)

基础信息

化学式
Na3Zn5Au2
Alex-ID
agm003344580
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
411.91
ų
晶胞参数 a
5.7965
Å
晶胞参数 b
8.9157
Å
晶胞参数 c
8.9157
Å
α 角
85.36
°
β 角
71.03
°
γ 角
71.03
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Zn5Au2
Na
6.00 · 30.0%
Zn
10.00 · 50.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0797
eV/atom
形成能
-0.1408
eV/atom
校正后总能量
-36.6225
eV
原始总能量
-36.6225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
3.6146
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_88_spg72

分解产物

NaZnAu Na(Zn2Au)2 Na2Zn3Au

计算时间

2022-02-02 10:27:49.071481

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: agm003344580).

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 agm003344580
data_agm003344580
_cell_length_a     5.79652
_cell_length_b     8.91569
_cell_length_c     8.91569
_cell_angle_alpha  85.36137
_cell_angle_beta   71.02998
_cell_angle_gamma  71.02994
_cell_volume       411.91369
_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 0.25000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.00000 0.00000 1.00000
  Na3 Na 0.38671 0.35805 0.86853 1.00000
  Na4 Na 0.61329 0.64195 0.13147 1.00000
  Na5 Na 0.88671 0.86853 0.35805 1.00000
  Na6 Na 0.11329 0.13147 0.64195 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.75000 0.50000 0.50000 1.00000
  Zn3 Zn 0.51430 0.73570 0.73570 1.00000
  Zn4 Zn 0.98570 0.26430 0.26430 1.00000
  Zn5 Zn 0.48570 0.26430 0.26430 1.00000
  Zn6 Zn 0.01430 0.73570 0.73570 1.00000
  Zn7 Zn 0.12043 0.52051 0.23862 1.00000
  Zn8 Zn 0.87957 0.47949 0.76138 1.00000
  Zn9 Zn 0.62043 0.23862 0.52051 1.00000
  Zn10 Zn 0.37957 0.76138 0.47949 1.00000
  Au1 Au 0.15670 0.69208 0.99453 1.00000
  Au2 Au 0.84330 0.30792 0.00547 1.00000
  Au3 Au 0.65670 0.99453 0.69208 1.00000
  Au4 Au 0.34330 0.00547 0.30792 1.00000
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