NaAl2FeH8

Alexandria ALEX

Alex-ID: agm007585370 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaAl2FeH8

Alex-ID

agm007585370

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

107.25

Å³

晶胞参数 a

4.0003

晶胞参数 b

6.7903

晶胞参数 c

4.9127

α 角

76.97

β 角

90.17

γ 角

56.63

组成

元素组成（原子分数）

组成信息

化学式

NaAl2FeH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0420

eV/atom

形成能

-0.1884

eV/atom

校正后总能量

-45.4517

原始总能量

-45.4517

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.7122

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1124_spg12

分解产物

NaAlH4 AlH3 NaAlFeH6 Al13Fe4

计算时间

2024-02-09 09:47:27

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: agm007585370).

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

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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 agm007585370
data_agm007585370
_cell_length_a     4.00027
_cell_length_b     6.79034
_cell_length_c     4.91270
_cell_angle_alpha  76.96766
_cell_angle_beta   90.17278
_cell_angle_gamma  56.63486
_cell_volume       107.24826
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.87239 0.63982 0.70152 1.00000
  Al2 Al 0.12761 0.36018 0.29848 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.41157 0.10409 0.20824 1.00000
  H2 H 0.87465 0.23753 0.50186 1.00000
  H3 H 0.58843 0.89591 0.79176 1.00000
  H4 H 0.12535 0.76247 0.49814 1.00000
  H5 H 0.69861 0.44994 0.81704 1.00000
  H6 H 0.30139 0.55006 0.18296 1.00000
  H7 H 0.62414 0.66894 0.33240 1.00000
  H8 H 0.37586 0.33106 0.66760 1.00000

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