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Sm4Mg4Al3H22

Alexandria ALEX

Alex-ID: agm006393166 · 空间群: P-43m (#215)

Alexandria Database API

基础信息

化学式
Sm4Mg4Al3H22
Alex-ID
agm006393166
元素数
4
位点数
33
空间群
P-43m (#215)
晶系
cubic
体积
321.95
ų
晶胞参数 a
6.8538
Å
晶胞参数 b
6.8538
Å
晶胞参数 c
6.8538
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4Mg4Al3H22
Sm
4.00 · 12.1%
Mg
4.00 · 12.1%
Al
3.00 · 9.1%
H
22.00 · 66.7%

能量与稳定性

凸包上方能量
0.2535
eV/atom
形成能
-0.1856
eV/atom
校正后总能量
-113.9082
eV
原始总能量
-113.9082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1761
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4D22_0_spg215

分解产物

SmH3 MgH2 Al AlH3

计算时间

2024-10-21 18:37:15.832952

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: agm006393166).

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 agm006393166
data_agm006393166
_cell_length_a     6.85376
_cell_length_b     6.85376
_cell_length_c     6.85376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.94827
_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
  Sm1 Sm 0.30446 0.30446 0.69554 1.00000
  Sm2 Sm 0.30446 0.69554 0.30446 1.00000
  Sm3 Sm 0.69554 0.30446 0.30446 1.00000
  Sm4 Sm 0.69554 0.69554 0.69554 1.00000
  Mg1 Mg 0.79069 0.79069 0.20931 1.00000
  Mg2 Mg 0.79069 0.20931 0.79069 1.00000
  Mg3 Mg 0.20931 0.79069 0.79069 1.00000
  Mg4 Mg 0.20931 0.20931 0.20931 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.25679 1.00000
  H2 H 0.50000 0.74321 0.00000 1.00000
  H3 H 0.74321 0.00000 0.50000 1.00000
  H4 H 0.00000 0.74321 0.50000 1.00000
  H5 H 0.50000 0.00000 0.25679 1.00000
  H6 H 0.74321 0.50000 0.00000 1.00000
  H7 H 0.00000 0.50000 0.74321 1.00000
  H8 H 0.50000 0.25679 0.00000 1.00000
  H9 H 0.00000 0.25679 0.50000 1.00000
  H10 H 0.50000 0.00000 0.74321 1.00000
  H11 H 0.25679 0.00000 0.50000 1.00000
  H12 H 0.25679 0.50000 0.00000 1.00000
  H13 H 0.00000 0.00000 0.24718 1.00000
  H14 H 0.00000 0.75282 0.00000 1.00000
  H15 H 0.75282 0.00000 0.00000 1.00000
  H16 H 0.00000 0.00000 0.75282 1.00000
  H17 H 0.00000 0.24718 0.00000 1.00000
  H18 H 0.24718 0.00000 0.00000 1.00000
  H19 H 0.62901 0.62901 0.37099 1.00000
  H20 H 0.62901 0.37099 0.62901 1.00000
  H21 H 0.37099 0.62901 0.62901 1.00000
  H22 H 0.37099 0.37099 0.37099 1.00000
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