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Mg2AlH4Ru

Alexandria ALEX

Alex-ID: agm007039748 · 空间群: Imma (#74)

基础信息

化学式
Mg2AlH4Ru
Alex-ID
agm007039748
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
159.56
ų
晶胞参数 a
6.1229
Å
晶胞参数 b
6.1229
Å
晶胞参数 c
6.1229
Å
α 角
117.15
°
β 角
124.39
°
γ 角
88.79
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2AlH4Ru
Mg
4.00 · 25.0%
Al
2.00 · 12.5%
H
8.00 · 50.0%
Ru
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4237
eV/atom
形成能
-0.0039
eV/atom
校正后总能量
-58.4010
eV
原始总能量
-58.4010
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4052
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_972_spg15

分解产物

MgH2 Al2Ru Mg2H6Ru Mg

计算时间

2025-06-11 18:07:39

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: agm007039748).

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 agm007039748
data_agm007039748
_cell_length_a     6.12289
_cell_length_b     6.12289
_cell_length_c     6.12289
_cell_angle_alpha  117.14892
_cell_angle_beta   124.39293
_cell_angle_gamma  88.78696
_cell_volume       159.55944
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  H1 H 0.16754 0.74954 0.41801 1.00000
  H2 H 0.83153 0.74954 0.08199 1.00000
  H3 H 0.16847 0.25046 0.91801 1.00000
  H4 H 0.83246 0.25046 0.58199 1.00000
  H5 H 0.19904 0.23436 0.53532 1.00000
  H6 H 0.19904 0.66372 0.96468 1.00000
  H7 H 0.80096 0.33628 0.03532 1.00000
  H8 H 0.80096 0.76564 0.46468 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
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