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MgAl4H8Ru

Alexandria ALEX

Alex-ID: agm006971019 · 空间群: P1 (#1)

基础信息

化学式
MgAl4H8Ru
Alex-ID
agm006971019
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
146.48
ų
晶胞参数 a
4.7182
Å
晶胞参数 b
5.9399
Å
晶胞参数 c
6.7890
Å
α 角
117.09
°
β 角
108.62
°
γ 角
101.52
°

组成

元素组成(原子分数)
组成信息
化学式
MgAl4H8Ru
Mg
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Ru
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1656
eV/atom
形成能
-0.1160
eV/atom
校正后总能量
-53.3947
eV
原始总能量
-53.3947
eV

电子结构

间接带隙
0.4772
eV
直接带隙
1.1835
eV
费米能级态密度
0.0110
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_262_spg1

分解产物

AlH3 MgH2 Al2Ru

计算时间

2024-01-28 15:20:29.667418

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: agm006971019).

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 agm006971019
data_agm006971019
_cell_length_a     4.71819
_cell_length_b     5.93990
_cell_length_c     6.78903
_cell_angle_alpha  117.08949
_cell_angle_beta   108.61857
_cell_angle_gamma  101.52117
_cell_volume       146.48396
_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 0.41259 0.59119 0.50777 1.00000
  Al1 Al 0.45023 0.09229 0.47980 1.00000
  Al2 Al 0.09217 0.94795 0.67425 1.00000
  Al3 Al 0.78235 0.58639 0.97488 1.00000
  Al4 Al 0.68820 0.28280 0.14799 1.00000
  H1 H 0.75948 0.95967 0.84525 1.00000
  H2 H 0.92639 0.08959 0.26449 1.00000
  H3 H 0.18740 0.36864 0.12028 1.00000
  H4 H 0.95342 0.57442 0.49595 1.00000
  H5 H 0.19288 0.77528 0.00011 1.00000
  H6 H 0.69378 0.86435 0.44833 1.00000
  H7 H 0.83311 0.33143 0.72277 1.00000
  H8 H 0.40660 0.47116 0.72902 1.00000
  Ru1 Ru 0.12138 0.06483 0.08911 1.00000
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