SrMg2AlH8

Alexandria ALEX

Alex-ID: agm002280552 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SrMg2AlH8

Alex-ID

agm002280552

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

131.31

Å³

晶胞参数 a

4.3045

晶胞参数 b

4.7737

晶胞参数 c

7.2280

α 角

92.81

β 角

91.37

γ 角

62.28

组成

元素组成（原子分数）

组成信息

化学式

SrMg2AlH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1556

eV/atom

形成能

-0.2044

eV/atom

校正后总能量

-36.9946

原始总能量

-36.9946

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

0.8731

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_188_spg12

分解产物

Sr2AlH7 MgAl19 SrAlH5 MgH2

计算时间

2019-01-04 17:57:22

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: agm002280552).

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

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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 agm002280552
data_agm002280552
_cell_length_a     4.30452
_cell_length_b     4.77365
_cell_length_c     7.22796
_cell_angle_alpha  92.81282
_cell_angle_beta   91.37134
_cell_angle_gamma  62.27724
_cell_volume       131.31455
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.66762 0.61358 0.18654 1.00000
  Mg2 Mg 0.33238 0.38642 0.81346 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91404 0.80174 0.81131 1.00000
  H2 H 0.44222 0.76848 0.95686 1.00000
  H3 H 0.94569 0.26999 0.82629 1.00000
  H4 H 0.08596 0.19826 0.18869 1.00000
  H5 H 0.55778 0.23152 0.04314 1.00000
  H6 H 0.05431 0.73001 0.17371 1.00000
  H7 H 0.65323 0.67174 0.44399 1.00000
  H8 H 0.34677 0.32826 0.55601 1.00000

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