导航

HEAS Data Platform · 材料科学计算数据库

Nb2SiH6

Alexandria ALEX

Alex-ID: agm007307935 · 空间群: C2/m (#12)

基础信息

化学式
Nb2SiH6
Alex-ID
agm007307935
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
69.37
ų
晶胞参数 a
3.2095
Å
晶胞参数 b
4.8481
Å
晶胞参数 c
4.7966
Å
α 角
99.29
°
β 角
109.37
°
γ 角
89.94
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2SiH6
Nb
2.00 · 22.2%
Si
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2329
eV/atom
形成能
-0.0748
eV/atom
校正后总能量
-45.6742
eV
原始总能量
-45.6742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0422
eV
费米能级态密度
1.6229
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_53_spg2

分解产物

NbH2 SiH20 Nb5Si3H

计算时间

2024-02-09 03:14:22

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: agm007307935).

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 agm007307935
data_agm007307935
_cell_length_a     3.20949
_cell_length_b     4.84809
_cell_length_c     4.79656
_cell_angle_alpha  99.29191
_cell_angle_beta   109.37192
_cell_angle_gamma  89.93608
_cell_volume       69.37436
_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 0.33226 0.26716 0.66520 1.00000
  Nb2 Nb 0.66774 0.73284 0.33480 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.83381 0.50706 0.66949 1.00000
  H2 H 0.29178 0.86665 0.58471 1.00000
  H3 H 0.16619 0.49294 0.33051 1.00000
  H4 H 0.44972 0.65617 0.91247 1.00000
  H5 H 0.70822 0.13335 0.41529 1.00000
  H6 H 0.55028 0.34383 0.08753 1.00000
获取直接链接