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Na2Mg2H4Au

Alexandria ALEX

Alex-ID: agm095469729 · 空间群: P1 (#1)

基础信息

化学式
Na2Mg2H4Au
Alex-ID
agm095469729
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
281.78
ų
晶胞参数 a
8.0093
Å
晶胞参数 b
6.7160
Å
晶胞参数 c
7.5689
Å
α 角
117.28
°
β 角
118.95
°
γ 角
97.64
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Mg2H4Au
Na
4.00 · 22.2%
Mg
4.00 · 22.2%
H
8.00 · 44.4%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
-0.1875
eV/atom
校正后总能量
-47.5030
eV
原始总能量
-47.5030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3616
eV
费米能级态密度
1.7721
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_892_spg1

分解产物

NaH NaMgH3 MgAu

计算时间

2025-05-26 23:16:49

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: agm095469729).

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 agm095469729
data_agm095469729
_cell_length_a     8.00933
_cell_length_b     6.71604
_cell_length_c     7.56891
_cell_angle_alpha  117.28388
_cell_angle_beta   118.94594
_cell_angle_gamma  97.63817
_cell_volume       281.77619
_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 0.51804 0.29882 0.67827 1.00000
  Na2 Na 0.68049 0.42581 0.29015 1.00000
  Na3 Na 0.60379 0.88704 0.23977 1.00000
  Na4 Na 0.09213 0.39420 0.83478 1.00000
  Mg1 Mg 0.25891 0.86608 0.74909 1.00000
  Mg2 Mg 0.02271 0.78443 0.25592 1.00000
  Mg3 Mg 0.09416 0.31621 0.39115 1.00000
  Mg4 Mg 0.76924 0.96888 0.78265 1.00000
  H1 H 0.98453 0.78756 0.73505 1.00000
  H2 H 0.73555 0.60001 0.10861 1.00000
  H3 H 0.85821 0.23255 0.37757 1.00000
  H4 H 0.29116 0.56086 0.76088 1.00000
  H5 H 0.39597 0.07553 0.11128 1.00000
  H6 H 0.13421 0.04670 0.60392 1.00000
  H7 H 0.76860 0.18318 0.68726 1.00000
  H8 H 0.55254 0.67389 0.39631 1.00000
  Au1 Au 0.15045 0.99018 0.08301 1.00000
  Au2 Au 0.33929 0.65807 0.41434 1.00000
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