NaH5

Alexandria ALEX

Alex-ID: agm071017516 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

NaH5

Alex-ID

agm071017516

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

258.82

Å³

晶胞参数 a

6.3729

晶胞参数 b

6.3729

晶胞参数 c

6.3729

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

NaH5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0625

eV/atom

形成能

-0.0800

eV/atom

校正后总能量

-71.9906

原始总能量

-71.9906

电子结构

间接带隙

4.0115

直接带隙

4.0115

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_1723_spg212

分解产物

NaH7 NaH

计算时间

2024-08-06 21:00:43.849224

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: agm071017516).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071017516
data_agm071017516
_cell_length_a     6.37287
_cell_length_b     6.37287
_cell_length_c     6.37287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.82491
_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
  Na1 Na 0.12500 0.12500 0.12500 1.00000
  Na2 Na 0.37500 0.87500 0.62500 1.00000
  Na3 Na 0.87500 0.62500 0.37500 1.00000
  Na4 Na 0.62500 0.37500 0.87500 1.00000
  H1 H 0.43115 0.43115 0.43115 1.00000
  H2 H 0.06885 0.56885 0.93115 1.00000
  H3 H 0.56885 0.93115 0.06885 1.00000
  H4 H 0.93115 0.06885 0.56885 1.00000
  H5 H 0.68115 0.18115 0.31885 1.00000
  H6 H 0.81885 0.81885 0.81885 1.00000
  H7 H 0.18115 0.31885 0.68115 1.00000
  H8 H 0.31885 0.68115 0.18115 1.00000
  H9 H 0.62500 0.62500 0.62500 1.00000
  H10 H 0.87500 0.37500 0.12500 1.00000
  H11 H 0.37500 0.12500 0.87500 1.00000
  H12 H 0.12500 0.87500 0.37500 1.00000
  H13 H 0.88705 0.88705 0.88705 1.00000
  H14 H 0.61295 0.11295 0.38705 1.00000
  H15 H 0.11295 0.38705 0.61295 1.00000
  H16 H 0.38705 0.61295 0.11295 1.00000
  H17 H 0.13705 0.63705 0.86295 1.00000
  H18 H 0.36295 0.36295 0.36295 1.00000
  H19 H 0.63705 0.86295 0.13705 1.00000
  H20 H 0.86295 0.13705 0.63705 1.00000

获取直接链接