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MgAlH8

Alexandria ALEX

Alex-ID: agm094753073 · 空间群: P1 (#1)

基础信息

化学式
MgAlH8
Alex-ID
agm094753073
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
205.87
ų
晶胞参数 a
5.7178
Å
晶胞参数 b
5.1983
Å
晶胞参数 c
7.2556
Å
α 角
79.31
°
β 角
87.28
°
γ 角
76.28
°

组成

元素组成(原子分数)
组成信息
化学式
MgAlH8
Mg
2.00 · 10.0%
Al
2.00 · 10.0%
H
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0964
eV/atom
形成能
-0.0602
eV/atom
校正后总能量
-63.7197
eV
原始总能量
-63.7197
eV

电子结构

间接带隙
2.1842
eV
直接带隙
2.2993
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_448_spg1

分解产物

MgH6 AlH3 MgH2

计算时间

2025-05-28 04:06:01

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: agm094753073).

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 agm094753073
data_agm094753073
_cell_length_a     5.71776
_cell_length_b     5.19835
_cell_length_c     7.25564
_cell_angle_alpha  79.31257
_cell_angle_beta   87.28159
_cell_angle_gamma  76.27608
_cell_volume       205.86613
_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 0.98344 0.80457 0.98606 1.00000
  Mg2 Mg 0.25942 0.59049 0.43043 1.00000
  Al1 Al 0.20497 0.97062 0.65292 1.00000
  Al2 Al 0.55462 0.40383 0.05452 1.00000
  H1 H 0.04595 0.70239 0.23359 1.00000
  H2 H 0.27842 0.95389 0.87743 1.00000
  H3 H 0.51004 0.41150 0.28054 1.00000
  H4 H 0.72129 0.61781 0.97712 1.00000
  H5 H 0.14998 0.30585 0.58552 1.00000
  H6 H 0.92446 0.93446 0.72593 1.00000
  H7 H 0.29106 0.46880 0.95532 1.00000
  H8 H 0.71974 0.11231 0.02804 1.00000
  H9 H 0.96219 0.15229 0.29206 1.00000
  H10 H 0.77603 0.79450 0.42189 1.00000
  H11 H 0.37569 0.98463 0.25684 1.00000
  H12 H 0.57782 0.42038 0.66283 1.00000
  H13 H 0.66772 0.81435 0.48715 1.00000
  H14 H 0.95749 0.30118 0.27912 1.00000
  H15 H 0.66196 0.28329 0.65943 1.00000
  H16 H 0.37769 0.97286 0.15326 1.00000
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