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NaAlH6S

Alexandria ALEX

Alex-ID: agm006934151 · 空间群: P1 (#1)

基础信息

化学式
NaAlH6S
Alex-ID
agm006934151
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
154.71
ų
晶胞参数 a
5.8443
Å
晶胞参数 b
5.3839
Å
晶胞参数 c
6.1853
Å
α 角
60.87
°
β 角
71.08
°
γ 角
67.46
°

组成

元素组成(原子分数)
组成信息
化学式
NaAlH6S
Na
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
S
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1562
eV/atom
形成能
-0.3005
eV/atom
校正后总能量
-31.3349
eV
原始总能量
-30.6714
eV

电子结构

间接带隙
4.6727
eV
直接带隙
4.6727
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_21_spg1

分解产物

NaAlH12 NaAlS2

计算时间

2025-05-28 21:34:25

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: agm006934151).

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 agm006934151
data_agm006934151
_cell_length_a     5.84430
_cell_length_b     5.38386
_cell_length_c     6.18531
_cell_angle_alpha  60.86870
_cell_angle_beta   71.07540
_cell_angle_gamma  67.45504
_cell_volume       154.70709
_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 0.97663 0.77985 0.67627 1.00000
  Al1 Al 0.65213 0.60169 0.34716 1.00000
  H1 H 0.80815 0.73136 0.42340 1.00000
  H2 H 0.38760 0.13936 0.69966 1.00000
  H3 H 0.69545 0.24623 0.51984 1.00000
  H4 H 0.24012 0.95613 0.05677 1.00000
  H5 H 0.73651 0.66487 0.05162 1.00000
  H6 H 0.34917 0.76364 0.39097 1.00000
  S1 S 0.15432 0.11695 0.83413 1.00000
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