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Nb2SiHN

Alexandria ALEX

Alex-ID: agm001488872 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Nb2SiHN
Alex-ID
agm001488872
元素数
4
位点数
5
空间群
P4/mmm (#123)
晶系
tetragonal
体积
57.34
ų
晶胞参数 a
4.5453
Å
晶胞参数 b
2.7752
Å
晶胞参数 c
4.5453
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nb2SiHN
H
1.00 · 20.0%
Nb
2.00 · 40.0%
Si
1.00 · 20.0%
N
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.9970
eV/atom
形成能
0.1659
eV/atom
校正后总能量
-35.9254
eV
原始总能量
-35.9254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0253
eV
费米能级态密度
2.9063
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_23_spg123

分解产物

Si2HN3 H9N Nb5Si3H NbN

计算时间

2016-10-16 08:20:42

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: agm001488872).

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 agm001488872
data_agm001488872
_cell_length_a     4.54530
_cell_length_b     2.77522
_cell_length_c     4.54530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       57.33527
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
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