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Mg4Al3H

Alexandria ALEX

Alex-ID: agm007134438 · 空间群: P2/m (#10)

基础信息

化学式
Mg4Al3H
Alex-ID
agm007134438
元素数
3
位点数
16
空间群
P2/m (#10)
晶系
monoclinic
体积
285.63
ų
晶胞参数 a
3.0066
Å
晶胞参数 b
7.5757
Å
晶胞参数 c
12.8367
Å
α 角
102.34
°
β 角
89.96
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4Al3H
Mg
8.00 · 50.0%
Al
6.00 · 37.5%
H
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1114
eV/atom
形成能
0.0344
eV/atom
校正后总能量
-41.1588
eV
原始总能量
-41.1588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0294
eV
费米能级态密度
5.8196
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_2864_spg10

分解产物

Mg6Al7 Mg17Al12 MgH2

计算时间

2025-05-29 10:07:39

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: agm007134438).

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 agm007134438
data_agm007134438
_cell_length_a     3.00663
_cell_length_b     7.57568
_cell_length_c     12.83668
_cell_angle_alpha  102.34100
_cell_angle_beta   89.96292
_cell_angle_gamma  90.00963
_cell_volume       285.62866
_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 0.00102 0.29373 0.86666 1.00000
  Mg2 Mg 0.99854 0.13097 0.41874 1.00000
  Mg3 Mg 0.99881 0.70628 0.13334 1.00000
  Mg4 Mg 0.00166 0.86902 0.58126 1.00000
  Mg5 Mg 0.50015 0.49999 0.50000 1.00000
  Mg6 Mg 0.99993 0.00000 0.99999 1.00000
  Mg7 Mg 0.99842 0.43205 0.27885 1.00000
  Mg8 Mg 0.00167 0.56796 0.72115 1.00000
  Al1 Al 0.49861 0.08534 0.20734 1.00000
  Al2 Al 0.50139 0.91468 0.79265 1.00000
  Al3 Al 0.49831 0.78051 0.35955 1.00000
  Al4 Al 0.50051 0.64478 0.92940 1.00000
  Al5 Al 0.50180 0.21949 0.64045 1.00000
  Al6 Al 0.49937 0.35524 0.07060 1.00000
  H1 H 0.49837 0.83760 0.22140 1.00000
  H2 H 0.50149 0.16242 0.77861 1.00000
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