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NbAlSiH2

Alexandria ALEX

Alex-ID: agm007484635 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
NbAlSiH2
Alex-ID
agm007484635
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
107.06
ų
晶胞参数 a
6.5039
Å
晶胞参数 b
6.5039
Å
晶胞参数 c
4.9893
Å
α 角
90.00
°
β 角
90.00
°
γ 角
149.52
°

组成

元素组成（原子分数）
组成信息
化学式
NbAlSiH2
Nb
2.00 · 20.0%
Al
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3260
eV/atom
形成能
-0.0296
eV/atom
校正后总能量
-51.7319
eV
原始总能量
-51.7319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0927
eV
费米能级态密度
1.5985
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_24_spg63

分解产物

Nb5Si3H NbAl3 SiH20 NbSi2

计算时间

2025-04-29 15:48:29

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: agm007484635).

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 agm007484635
data_agm007484635
_cell_length_a     6.50395
_cell_length_b     6.50395
_cell_length_c     4.98934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.51711
_cell_volume       107.06452
_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 0.30739 0.69261 0.25000 1.00000
  Nb2 Nb 0.69261 0.30739 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61727 0.38273 0.25000 1.00000
  Si2 Si 0.38273 0.61727 0.75000 1.00000
  H1 H 0.80816 0.19184 0.46332 1.00000
  H2 H 0.19184 0.80816 0.53668 1.00000
  H3 H 0.80816 0.19184 0.03668 1.00000
  H4 H 0.19184 0.80816 0.96332 1.00000
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