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SmHS

Alexandria ALEX

Alex-ID: agm073536660 · 空间群: P-6m2 (#187)

基础信息

化学式
SmHS
Alex-ID
agm073536660
元素数
3
位点数
9
空间群
P-6m2 (#187)
晶系
hexagonal
体积
146.34
ų
晶胞参数 a
3.8631
Å
晶胞参数 b
3.8631
Å
晶胞参数 c
11.3229
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmHS
Sm
3.00 · 33.3%
H
3.00 · 33.3%
S
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8003
eV/atom
校正后总能量
-52.4749
eV
原始总能量
-50.4845
eV

电子结构

间接带隙
1.8796
eV
直接带隙
1.9307
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9409_spg153

分解产物

SmHS

计算时间

2025-03-01 05:22:26

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: agm073536660).

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 agm073536660
data_agm073536660
_cell_length_a     3.86311
_cell_length_b     3.86311
_cell_length_c     11.32292
_cell_angle_alpha  89.99971
_cell_angle_beta   90.00029
_cell_angle_gamma  120.00062
_cell_volume       146.33898
_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 0.44776 0.55224 0.26365 1.00000
  Sm2 Sm 0.44787 0.55213 0.92633 1.00000
  Sm3 Sm 0.78106 0.21894 0.59499 1.00000
  H1 H 0.78125 0.21875 0.93042 1.00000
  H2 H 0.44767 0.55233 0.59486 1.00000
  H3 H 0.78110 0.21890 0.25948 1.00000
  S1 S 0.11445 0.88555 0.09499 1.00000
  S2 S 0.11450 0.88550 0.76089 1.00000
  S3 S 0.11440 0.88560 0.42907 1.00000
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