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MgAlH4

Alexandria ALEX

Alex-ID: agm007264031 · 空间群: C2/c (#15)

基础信息

化学式
MgAlH4
Alex-ID
agm007264031
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
110.79
ų
晶胞参数 a
6.0185
Å
晶胞参数 b
4.1588
Å
晶胞参数 c
4.7314
Å
α 角
90.04
°
β 角
93.73
°
γ 角
110.31
°

组成

元素组成(原子分数)
组成信息
化学式
MgAlH4
Mg
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
-0.0460
eV/atom
校正后总能量
-37.1501
eV
原始总能量
-37.1501
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
0.8730
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_311_spg15

分解产物

AlH3 Al MgH2

计算时间

2024-10-21 20:05:41.976455

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: agm007264031).

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 agm007264031
data_agm007264031
_cell_length_a     6.01852
_cell_length_b     4.15878
_cell_length_c     4.73138
_cell_angle_alpha  90.03918
_cell_angle_beta   93.73050
_cell_angle_gamma  110.30973
_cell_volume       110.79288
_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 0.50032 0.74504 0.25108 1.00000
  Mg2 Mg 0.49968 0.25496 0.74892 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85481 0.18280 0.74229 1.00000
  H2 H 0.14522 0.82849 0.75754 1.00000
  H3 H 0.26215 0.34842 0.01126 1.00000
  H4 H 0.14519 0.81720 0.25771 1.00000
  H5 H 0.85478 0.17151 0.24246 1.00000
  H6 H 0.73785 0.65158 0.98874 1.00000
  H7 H 0.73659 0.58091 0.48755 1.00000
  H8 H 0.26341 0.41909 0.51245 1.00000
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