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Na2AlH7

Alexandria ALEX

Alex-ID: agm006459796 · 空间群: P-1 (#2)

基础信息

化学式
Na2AlH7
Alex-ID
agm006459796
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
203.22
ų
晶胞参数 a
5.3858
Å
晶胞参数 b
6.1813
Å
晶胞参数 c
6.9008
Å
α 角
80.25
°
β 角
65.97
°
γ 角
76.37
°

组成

元素组成(原子分数)
组成信息
化学式
Na2AlH7
Na
4.00 · 20.0%
Al
2.00 · 10.0%
H
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.1713
eV/atom
校正后总能量
-61.5502
eV
原始总能量
-61.5502
eV

电子结构

间接带隙
2.7840
eV
直接带隙
3.1928
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_378_spg2

分解产物

NaAlH12 Na5Al3H14 Na3AlH6

计算时间

2025-06-11 21:29:07

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: agm006459796).

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 agm006459796
data_agm006459796
_cell_length_a     5.38583
_cell_length_b     6.18127
_cell_length_c     6.90079
_cell_angle_alpha  80.25092
_cell_angle_beta   65.96891
_cell_angle_gamma  76.37328
_cell_volume       203.21898
_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 0.27544 0.32496 0.04743 1.00000
  Na2 Na 0.35686 0.75242 0.62162 1.00000
  Na3 Na 0.64314 0.24758 0.37838 1.00000
  Na4 Na 0.72456 0.67504 0.95257 1.00000
  Al1 Al 0.95369 0.24011 0.73790 1.00000
  Al2 Al 0.04631 0.75989 0.26210 1.00000
  H1 H 0.22080 0.16555 0.50000 1.00000
  H2 H 0.29316 0.69329 0.99445 1.00000
  H3 H 0.62556 0.00130 0.12667 1.00000
  H4 H 0.70904 0.35858 0.64422 1.00000
  H5 H 0.49252 0.05214 0.78898 1.00000
  H6 H 0.12077 0.42861 0.76383 1.00000
  H7 H 0.95169 0.97090 0.82689 1.00000
  H8 H 0.04831 0.02910 0.17311 1.00000
  H9 H 0.87923 0.57139 0.23617 1.00000
  H10 H 0.50748 0.94786 0.21102 1.00000
  H11 H 0.29096 0.64142 0.35578 1.00000
  H12 H 0.37444 0.99870 0.87333 1.00000
  H13 H 0.70684 0.30671 0.00555 1.00000
  H14 H 0.77920 0.83445 0.50000 1.00000
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