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Nb2Sn

Alexandria ALEX

Alex-ID: agm008043276 · 空间群: Imma (#74)

基础信息

化学式
Nb2Sn
Alex-ID
agm008043276
元素数
2
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
231.48
ų
晶胞参数 a
13.9413
Å
晶胞参数 b
13.9413
Å
晶胞参数 c
13.9413
Å
α 角
164.33
°
β 角
161.56
°
γ 角
24.29
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Sn
Nb
8.00 · 66.7%
Sn
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0792
eV/atom
形成能
-0.1007
eV/atom
校正后总能量
-97.7783
eV
原始总能量
-97.7783
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
9.1724
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2149_spg141

分解产物

Nb6Sn5 Nb3Sn

计算时间

2024-03-17 18:03:47.977348

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: agm008043276).

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 agm008043276
data_agm008043276
_cell_length_a     13.94135
_cell_length_b     13.94135
_cell_length_c     13.94135
_cell_angle_alpha  164.32652
_cell_angle_beta   161.56128
_cell_angle_gamma  24.28940
_cell_volume       231.47506
_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
  Nb1 Nb 0.62666 0.87666 0.75000 1.00000
  Nb2 Nb 0.12528 0.37528 0.75000 1.00000
  Nb3 Nb 0.87472 0.62472 0.25000 1.00000
  Nb4 Nb 0.37334 0.12334 0.25000 1.00000
  Nb5 Nb 0.45939 0.70939 0.75000 1.00000
  Nb6 Nb 0.28714 0.53714 0.75000 1.00000
  Nb7 Nb 0.71286 0.46286 0.25000 1.00000
  Nb8 Nb 0.54061 0.29061 0.25000 1.00000
  Sn1 Sn 0.79608 0.04608 0.75000 1.00000
  Sn2 Sn 0.95330 0.20330 0.75000 1.00000
  Sn3 Sn 0.04670 0.79670 0.25000 1.00000
  Sn4 Sn 0.20392 0.95392 0.25000 1.00000
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