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Na2GaSn2

Alexandria ALEX

Alex-ID: agm003391024 · 空间群: Ibam (#72)

基础信息

化学式
Na2GaSn2
Alex-ID
agm003391024
元素数
3
位点数
10
空间群
Ibam (#72)
晶系
orthorhombic
体积
267.60
ų
晶胞参数 a
6.3307
Å
晶胞参数 b
6.1215
Å
晶胞参数 c
8.1895
Å
α 角
111.95
°
β 角
112.74
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2GaSn2
Na
4.00 · 40.0%
Ga
2.00 · 20.0%
Sn
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-0.1246
eV/atom
校正后总能量
-28.5922
eV
原始总能量
-28.5922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
2.6776
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_80_spg72

分解产物

NaGaSn NaSn

计算时间

2022-02-11 04:54:51.426296

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: agm003391024).

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 agm003391024
data_agm003391024
_cell_length_a     6.33067
_cell_length_b     6.12147
_cell_length_c     8.18954
_cell_angle_alpha  111.94629
_cell_angle_beta   112.73751
_cell_angle_gamma  90.00000
_cell_volume       267.59525
_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 0.82139 0.50740 0.64277 1.00000
  Na2 Na 0.17861 0.49260 0.35723 1.00000
  Na3 Na 0.67861 0.86463 0.35723 1.00000
  Na4 Na 0.32139 0.13537 0.64277 1.00000
  Ga1 Ga 0.75000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.50000 0.00000 1.00000
  Sn1 Sn 0.41686 0.75435 0.83372 1.00000
  Sn2 Sn 0.58314 0.24565 0.16628 1.00000
  Sn3 Sn 0.08314 0.92063 0.16628 1.00000
  Sn4 Sn 0.91686 0.07937 0.83372 1.00000
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