MgAl5H7

Alexandria ALEX

Alex-ID: agm007342437 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgAl5H7

Alex-ID

agm007342437

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

293.40

Å³

晶胞参数 a

3.9092

晶胞参数 b

6.7758

晶胞参数 c

11.4354

α 角

84.18

β 角

77.63

γ 角

93.20

组成

元素组成（原子分数）

组成信息

化学式

MgAl5H7

2.00 · 7.7%

10.00 · 38.5%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.2857

eV/atom

形成能

0.1603

eV/atom

校正后总能量

-81.8330

原始总能量

-81.8329

电子结构

间接带隙

0.0000

直接带隙

0.3246

费米能级态密度

3.8596

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C7_296_spg2

分解产物

AlH3 Al MgH2

计算时间

2024-02-08 09:04:14

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: agm007342437).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007342437
data_agm007342437
_cell_length_a     3.90920
_cell_length_b     6.77580
_cell_length_c     11.43538
_cell_angle_alpha  84.18328
_cell_angle_beta   77.62630
_cell_angle_gamma  93.20500
_cell_volume       293.39953
_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 0.82201 0.46423 0.25908 1.00000
  Mg2 Mg 0.17799 0.53577 0.74092 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.63318 0.32699 0.92233 1.00000
  Al3 Al 0.36682 0.67301 0.07767 1.00000
  Al4 Al 0.31494 0.78078 0.33307 1.00000
  Al5 Al 0.68506 0.21922 0.66693 1.00000
  Al6 Al 0.00000 0.50000 0.50000 1.00000
  Al7 Al 0.25244 0.13613 0.41112 1.00000
  Al8 Al 0.74756 0.86387 0.58888 1.00000
  Al9 Al 0.52290 0.84766 0.83794 1.00000
  Al10 Al 0.47710 0.15234 0.16206 1.00000
  H1 H 0.33518 0.88155 0.18578 1.00000
  H2 H 0.66482 0.11845 0.81422 1.00000
  H3 H 0.62825 0.40189 0.07051 1.00000
  H4 H 0.37175 0.59811 0.92949 1.00000
  H5 H 0.38941 0.33137 0.47902 1.00000
  H6 H 0.61059 0.66863 0.52098 1.00000
  H7 H 0.05153 0.14518 0.13420 1.00000
  H8 H 0.94847 0.85482 0.86580 1.00000
  H9 H 0.24534 0.25004 0.70497 1.00000
  H10 H 0.75466 0.74996 0.29503 1.00000
  H11 H 0.81762 0.74365 0.07111 1.00000
  H12 H 0.18238 0.25635 0.92889 1.00000
  H13 H 0.08196 0.70760 0.60337 1.00000
  H14 H 0.91804 0.29240 0.39663 1.00000

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