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Nb2Sb

Alexandria ALEX

Alex-ID: agm002294537 · 空间群: P4/nmm (#129)

基础信息

化学式
Nb2Sb
Alex-ID
agm002294537
元素数
2
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
119.45
ų
晶胞参数 a
4.0116
Å
晶胞参数 b
4.0116
Å
晶胞参数 c
9.3533
Å
α 角
115.49
°
β 角
115.49
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Sb
Sb
2.00 · 33.3%
Nb
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1896
eV/atom
形成能
-0.1226
eV/atom
校正后总能量
-49.2597
eV
原始总能量
-49.2597
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
5.6530
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_82_spg129

分解产物

Nb3Sb Nb5Sb4

计算时间

2018-12-26 00:37:36

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: agm002294537).

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 agm002294537
data_agm002294537
_cell_length_a     4.01163
_cell_length_b     4.01163
_cell_length_c     9.35333
_cell_angle_alpha  115.48911
_cell_angle_beta   115.48911
_cell_angle_gamma  89.98876
_cell_volume       119.44609
_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
  Sb1 Sb 0.04406 0.04406 0.70643 1.00000
  Sb2 Sb 0.11224 0.11224 0.27284 1.00000
  Nb1 Nb 0.66658 0.66658 0.32696 1.00000
  Nb2 Nb 0.82804 0.32829 0.98964 1.00000
  Nb3 Nb 0.48969 0.48969 0.65229 1.00000
  Nb4 Nb 0.32829 0.82804 0.98964 1.00000
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