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Na3Ga5Ag2

Alexandria ALEX

Alex-ID: agm003344366 · 空间群: Ibam (#72)

基础信息

化学式
Na3Ga5Ag2
Alex-ID
agm003344366
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
436.24
ų
晶胞参数 a
5.8646
Å
晶胞参数 b
9.1106
Å
晶胞参数 c
9.1106
Å
α 角
85.25
°
β 角
71.23
°
γ 角
71.22
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Ga5Ag2
Na
6.00 · 30.0%
Ga
10.00 · 50.0%
Ag
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0714
eV/atom
形成能
-0.0725
eV/atom
校正后总能量
-51.0632
eV
原始总能量
-51.0632
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0918
eV
费米能级态密度
7.6298
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_99_spg72

分解产物

GaAg3 Na7Ga13 Na2GaAg3

计算时间

2022-02-02 10:22:17.708073

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: agm003344366).

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 agm003344366
data_agm003344366
_cell_length_a     5.86457
_cell_length_b     9.11063
_cell_length_c     9.11063
_cell_angle_alpha  85.24926
_cell_angle_beta   71.22500
_cell_angle_gamma  71.22497
_cell_volume       436.23747
_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 0.38804 0.36350 0.86041 1.00000
  Na4 Na 0.61196 0.63650 0.13959 1.00000
  Na5 Na 0.88804 0.86041 0.36350 1.00000
  Na6 Na 0.11196 0.13959 0.63650 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.75000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50959 0.74041 0.74041 1.00000
  Ga4 Ga 0.99041 0.25959 0.25959 1.00000
  Ga5 Ga 0.49041 0.25959 0.25959 1.00000
  Ga6 Ga 0.00959 0.74041 0.74041 1.00000
  Ga7 Ga 0.12134 0.51981 0.23750 1.00000
  Ga8 Ga 0.87866 0.48019 0.76250 1.00000
  Ga9 Ga 0.62134 0.23750 0.51981 1.00000
  Ga10 Ga 0.37866 0.76250 0.48019 1.00000
  Ag1 Ag 0.15705 0.68980 0.99610 1.00000
  Ag2 Ag 0.84295 0.31020 0.00390 1.00000
  Ag3 Ag 0.65705 0.99610 0.68980 1.00000
  Ag4 Ag 0.34295 0.00390 0.31020 1.00000
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