SmAl3H10

Alexandria ALEX

Alex-ID: agm006402268 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

SmAl3H10

Alex-ID

agm006402268

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

221.52

Å³

晶胞参数 a

6.7917

晶胞参数 b

6.7917

晶胞参数 c

6.7917

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

SmAl3H10

2.00 · 7.1%

6.00 · 21.4%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.2359

eV/atom

形成能

-0.0371

eV/atom

校正后总能量

-97.7536

原始总能量

-97.7536

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.4521

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C10_68_spg2

分解产物

SmH3 AlH3 Al

计算时间

2024-08-07 15:59:02.519086

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: agm006402268).

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 agm006402268
data_agm006402268
_cell_length_a     6.79166
_cell_length_b     6.79166
_cell_length_c     6.79166
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       221.51956
_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 0.25000 0.25000 0.25000 1.00000
  Sm2 Sm 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.74157 0.25843 0.74157 1.00000
  Al2 Al 0.25843 0.74157 0.74157 1.00000
  Al3 Al 0.74157 0.74157 0.25843 1.00000
  Al4 Al 0.25843 0.74157 0.25843 1.00000
  Al5 Al 0.25843 0.25843 0.74157 1.00000
  Al6 Al 0.74157 0.25843 0.25843 1.00000
  H1 H 0.00000 0.34014 0.00000 1.00000
  H2 H 0.34014 0.00000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.34014 1.00000
  H4 H 0.34014 0.00000 0.65986 1.00000
  H5 H 0.38695 0.38695 0.38695 1.00000
  H6 H 0.61305 0.61305 0.16084 1.00000
  H7 H 0.83916 0.38695 0.38695 1.00000
  H8 H 0.00000 0.34014 0.65986 1.00000
  H9 H 0.38695 0.83916 0.38695 1.00000
  H10 H 0.38695 0.38695 0.83916 1.00000
  H11 H 0.61305 0.16084 0.61305 1.00000
  H12 H 0.00000 0.65986 0.00000 1.00000
  H13 H 0.65986 0.00000 0.34014 1.00000
  H14 H 0.65986 0.34014 0.00000 1.00000
  H15 H 0.34014 0.65986 0.00000 1.00000
  H16 H 0.00000 0.00000 0.65986 1.00000
  H17 H 0.61305 0.61305 0.61305 1.00000
  H18 H 0.65986 0.00000 0.00000 1.00000
  H19 H 0.16084 0.61305 0.61305 1.00000
  H20 H 0.00000 0.65986 0.34014 1.00000

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