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Na2MgAlH8

Alexandria ALEX

Alex-ID: agm095908042 · 空间群: P1 (#1)

基础信息

化学式
Na2MgAlH8
Alex-ID
agm095908042
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
163.56
ų
晶胞参数 a
5.4559
Å
晶胞参数 b
6.3658
Å
晶胞参数 c
5.8290
Å
α 角
83.67
°
β 角
76.91
°
γ 角
120.56
°

组成

元素组成(原子分数)
组成信息
化学式
Na2MgAlH8
Na
2.00 · 16.7%
Mg
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1479
eV/atom
形成能
-0.0972
eV/atom
校正后总能量
-35.0631
eV
原始总能量
-35.0631
eV

电子结构

间接带隙
0.5470
eV
直接带隙
0.8695
eV
费米能级态密度
-0.0999
总磁矩
1.0002
μB

其他信息

原型 ID

ABC2D8_811_spg2

分解产物

Na5Al3H14 NaMgH3 MgH6 NaAlH4

计算时间

2025-05-28 04:04:22

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: agm095908042).

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 agm095908042
data_agm095908042
_cell_length_a     5.45594
_cell_length_b     6.36581
_cell_length_c     5.82901
_cell_angle_alpha  83.66896
_cell_angle_beta   76.91286
_cell_angle_gamma  120.55539
_cell_volume       163.56400
_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 0.32958 0.67147 0.20563 1.00000
  Na2 Na 0.74624 0.33079 0.76151 1.00000
  Mg1 Mg 0.01190 0.00199 0.53388 1.00000
  Al1 Al 0.03817 0.09226 0.02240 1.00000
  H1 H 0.80112 0.58119 0.26576 1.00000
  H2 H 0.08336 0.32120 0.48034 1.00000
  H3 H 0.27960 0.08406 0.17554 1.00000
  H4 H 0.75228 0.95652 0.88561 1.00000
  H5 H 0.76202 0.93034 0.30446 1.00000
  H6 H 0.25534 0.07892 0.76401 1.00000
  H7 H 0.12373 0.38420 0.96603 1.00000
  H8 H 0.81666 0.56705 0.13483 1.00000
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