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NaLiH2

Alexandria ALEX

Alex-ID: agm071242705 · 空间群: P4_332 (#212)

基础信息

化学式
NaLiH2
Alex-ID
agm071242705
元素数
3
位点数
16
空间群
P4_332 (#212)
晶系
cubic
体积
543.13
ų
晶胞参数 a
8.1590
Å
晶胞参数 b
8.1590
Å
晶胞参数 c
8.1590
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
NaLiH2
Na
4.00 · 25.0%
Li
4.00 · 25.0%
H
8.00 · 50.0%

能量与稳定性

凸包上方能量
1.2018
eV/atom
形成能
0.8306
eV/atom
校正后总能量
-25.5595
eV
原始总能量
-25.5595
eV

电子结构

间接带隙
0.7946
eV
直接带隙
0.9886
eV
费米能级态密度
-0.1604
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_11062_spg212

分解产物

LiH NaH

计算时间

2024-10-21 18:45:02.247489

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: agm071242705).

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 agm071242705
data_agm071242705
_cell_length_a     8.15898
_cell_length_b     8.15898
_cell_length_c     8.15898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.13385
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.87500 0.37500 0.12500 1.00000
  Na3 Na 0.37500 0.12500 0.87500 1.00000
  Na4 Na 0.12500 0.87500 0.37500 1.00000
  Li1 Li 0.12500 0.12500 0.12500 1.00000
  Li2 Li 0.37500 0.87500 0.62500 1.00000
  Li3 Li 0.87500 0.62500 0.37500 1.00000
  Li4 Li 0.62500 0.37500 0.87500 1.00000
  H1 H 0.48915 0.48915 0.48915 1.00000
  H2 H 0.01085 0.51085 0.98915 1.00000
  H3 H 0.51085 0.98915 0.01085 1.00000
  H4 H 0.98915 0.01085 0.51085 1.00000
  H5 H 0.73915 0.23915 0.26085 1.00000
  H6 H 0.76085 0.76085 0.76085 1.00000
  H7 H 0.23915 0.26085 0.73915 1.00000
  H8 H 0.26085 0.73915 0.23915 1.00000
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