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NbSnRu

Alexandria ALEX

Alex-ID: agm002294585 · 空间群: C2/m (#12)

基础信息

化学式
NbSnRu
Alex-ID
agm002294585
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
118.28
ų
晶胞参数 a
4.6777
Å
晶胞参数 b
6.6282
Å
晶胞参数 c
4.7109
Å
α 角
69.54
°
β 角
120.19
°
γ 角
99.72
°

组成

元素组成(原子分数)
组成信息
化学式
NbSnRu
Ru
2.00 · 33.3%
Nb
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0813
eV/atom
形成能
-0.1841
eV/atom
校正后总能量
-47.8016
eV
原始总能量
-47.8016
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0794
eV
费米能级态密度
1.0519
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_122_spg2

分解产物

Nb4SnRu2 NbSnRu2 Sn7Ru3

计算时间

2018-12-26 01:37:53

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: agm002294585).

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 agm002294585
data_agm002294585
_cell_length_a     4.67773
_cell_length_b     6.62823
_cell_length_c     4.71088
_cell_angle_alpha  69.53961
_cell_angle_beta   120.19289
_cell_angle_gamma  99.72045
_cell_volume       118.27749
_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
  Ru1 Ru 0.16982 0.25424 0.45460 1.00000
  Ru2 Ru 0.83789 0.74122 0.54864 1.00000
  Nb1 Nb 0.83710 0.34688 0.74222 1.00000
  Nb2 Nb 0.17062 0.64860 0.26102 1.00000
  Sn1 Sn 0.50621 0.16741 0.16615 1.00000
  Sn2 Sn 0.50151 0.82819 0.83707 1.00000
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