导航

HEAS Data Platform · 材料科学计算数据库

NbAl3H8

Alexandria ALEX

Alex-ID: agm007486423 · 空间群: P-1 (#2)

基础信息

化学式
NbAl3H8
Alex-ID
agm007486423
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
104.90
ų
晶胞参数 a
5.4458
Å
晶胞参数 b
4.7813
Å
晶胞参数 c
4.7806
Å
α 角
108.98
°
β 角
85.76
°
γ 角
116.58
°

组成

元素组成(原子分数)
组成信息
化学式
NbAl3H8
Nb
1.00 · 8.3%
Al
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2145
eV/atom
形成能
0.0276
eV/atom
校正后总能量
-46.8929
eV
原始总能量
-46.8929
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3705
eV
费米能级态密度
1.4519
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_402_spg8

分解产物

AlH3 NbH2 NbAl3

计算时间

2024-02-09 09:08:39

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: agm007486423).

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 agm007486423
data_agm007486423
_cell_length_a     5.44584
_cell_length_b     4.78132
_cell_length_c     4.78063
_cell_angle_alpha  108.97701
_cell_angle_beta   85.76466
_cell_angle_gamma  116.57513
_cell_volume       104.89899
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.73421 0.38838 0.44747 1.00000
  Al3 Al 0.26579 0.61162 0.55253 1.00000
  H1 H 0.38012 0.27143 0.28542 1.00000
  H2 H 0.69411 0.99760 0.16320 1.00000
  H3 H 0.61988 0.72857 0.71458 1.00000
  H4 H 0.67576 0.24719 0.75167 1.00000
  H5 H 0.32424 0.75281 0.24833 1.00000
  H6 H 0.87199 0.66826 0.18248 1.00000
  H7 H 0.12801 0.33174 0.81752 1.00000
  H8 H 0.30589 0.00240 0.83680 1.00000
获取直接链接