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Na3Al2Zn7

Alexandria ALEX

Alex-ID: agm005619476 · 空间群: R-3m (#166)

基础信息

化学式
Na3Al2Zn7
Alex-ID
agm005619476
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
221.36
ų
晶胞参数 a
5.3964
Å
晶胞参数 b
5.3964
Å
晶胞参数 c
9.3139
Å
α 角
73.16
°
β 角
73.16
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Al2Zn7
Na
3.00 · 25.0%
Al
2.00 · 16.7%
Zn
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.0137
eV/atom
校正后总能量
-20.5600
eV
原始总能量
-20.5600
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
2.4755
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_153_spg166

分解产物

Al6Zn Al3Zn4 NaZn2

计算时间

2023-06-13 11:45:43.896069

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: agm005619476).

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 agm005619476
data_agm005619476
_cell_length_a     5.39640
_cell_length_b     5.39640
_cell_length_c     9.31388
_cell_angle_alpha  73.16022
_cell_angle_beta   73.16022
_cell_angle_gamma  60.00001
_cell_volume       221.36062
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.85590 0.85590 0.43231 1.00000
  Na3 Na 0.14410 0.14410 0.56769 1.00000
  Al1 Al 0.66625 0.66625 0.00125 1.00000
  Al2 Al 0.33375 0.33375 0.99875 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.91886 0.41474 0.25165 1.00000
  Zn3 Zn 0.41474 0.91886 0.25165 1.00000
  Zn4 Zn 0.41474 0.41474 0.25165 1.00000
  Zn5 Zn 0.08114 0.58526 0.74835 1.00000
  Zn6 Zn 0.58526 0.58526 0.74835 1.00000
  Zn7 Zn 0.58526 0.08114 0.74835 1.00000
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