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Nb(SnH4)2

Alexandria ALEX

Alex-ID: agm006607402 · 空间群: Immm (#71)

基础信息

化学式
Nb(SnH4)2
Alex-ID
agm006607402
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
102.68
ų
晶胞参数 a
7.7250
Å
晶胞参数 b
7.7250
Å
晶胞参数 c
7.7250
Å
α 角
155.04
°
β 角
148.07
°
γ 角
40.95
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(SnH4)2
Nb
1.00 · 9.1%
Sn
2.00 · 18.2%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.3627
eV/atom
形成能
0.2519
eV/atom
校正后总能量
-41.2229
eV
原始总能量
-41.2229
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3581
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_151_spg12

分解产物

SnH2 NbH2 H2

计算时间

2024-10-14 16:19:09.835922

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: agm006607402).

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 agm006607402
data_agm006607402
_cell_length_a     7.72503
_cell_length_b     7.72503
_cell_length_c     7.72503
_cell_angle_alpha  155.03894
_cell_angle_beta   148.07085
_cell_angle_gamma  40.94862
_cell_volume       102.68153
_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 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.34006 0.84006 0.50000 1.00000
  Sn2 Sn 0.65994 0.15994 0.50000 1.00000
  H1 H 0.10865 0.38467 0.72398 1.00000
  H2 H 0.33931 0.61533 0.72398 1.00000
  H3 H 0.75615 0.75615 0.00000 1.00000
  H4 H 0.75752 0.00000 0.75752 1.00000
  H5 H 0.24385 0.24385 0.00000 1.00000
  H6 H 0.66069 0.38467 0.27602 1.00000
  H7 H 0.89135 0.61533 0.27602 1.00000
  H8 H 0.24248 0.00000 0.24248 1.00000
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