SmH5Ru

Alexandria ALEX

Alex-ID: agm006649902 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

SmH5Ru

Alex-ID

agm006649902

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

132.15

Å³

晶胞参数 a

4.9270

晶胞参数 b

4.9270

晶胞参数 c

6.3234

α 角

87.41

β 角

92.59

γ 角

59.82

组成

元素组成（原子分数）

组成信息

化学式

SmH5Ru

2.00 · 14.3%

10.00 · 71.4%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.0424

eV/atom

形成能

-0.5027

eV/atom

校正后总能量

-67.4334

原始总能量

-67.4334

电子结构

间接带隙

1.4139

直接带隙

1.4139

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5_1926_spg15

分解产物

SmH5Ru

计算时间

2025-03-11 07:04:06

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: agm006649902).

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 agm006649902
data_agm006649902
_cell_length_a     4.92704
_cell_length_b     4.92704
_cell_length_c     6.32339
_cell_angle_alpha  87.41120
_cell_angle_beta   92.58880
_cell_angle_gamma  59.81733
_cell_volume       132.14808
_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 0.65716 0.65716 0.75000 1.00000
  Sm2 Sm 0.34284 0.34284 0.25000 1.00000
  H1 H 0.61277 0.27061 0.95161 1.00000
  H2 H 0.75540 0.86148 0.43510 1.00000
  H3 H 0.72939 0.38723 0.45161 1.00000
  H4 H 0.92122 0.92122 0.75000 1.00000
  H5 H 0.86148 0.75540 0.06490 1.00000
  H6 H 0.13852 0.24460 0.93510 1.00000
  H7 H 0.07878 0.07878 0.25000 1.00000
  H8 H 0.27061 0.61277 0.54839 1.00000
  H9 H 0.24460 0.13852 0.56490 1.00000
  H10 H 0.38723 0.72939 0.04839 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000

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