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Sm6Hg5Sb

Alexandria ALEX

Alex-ID: agm006113328 · 空间群: Immm (#71)

基础信息

化学式
Sm6Hg5Sb
Alex-ID
agm006113328
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
329.41
ų
晶胞参数 a
5.3893
Å
晶胞参数 b
9.3462
Å
晶胞参数 c
9.3462
Å
α 角
120.67
°
β 角
106.73
°
γ 角
106.73
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6Hg5Sb
Sb
1.00 · 8.3%
Hg
5.00 · 41.7%
Sm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0295
eV/atom
形成能
-0.5334
eV/atom
校正后总能量
-40.6687
eV
原始总能量
-40.6687
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
13.7671
总磁矩
0.9808
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

SmHg SmSb

计算时间

2023-09-05 14:11:23.337199

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: agm006113328).

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 agm006113328
data_agm006113328
_cell_length_a     5.38931
_cell_length_b     9.34615
_cell_length_c     9.34615
_cell_angle_alpha  120.66701
_cell_angle_beta   106.72851
_cell_angle_gamma  106.72851
_cell_volume       329.40937
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.17804 0.82196 1.00000
  Hg2 Hg 1.00000 0.33382 0.66618 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.00000 0.66618 0.33382 1.00000
  Hg5 Hg 0.50000 0.82196 0.17804 1.00000
  Sm1 Sm 0.24735 0.08207 0.41272 1.00000
  Sm2 Sm 0.75265 0.58728 0.91793 1.00000
  Sm3 Sm 0.74704 0.24721 0.24721 1.00000
  Sm4 Sm 0.25296 0.75279 0.75279 1.00000
  Sm5 Sm 0.24735 0.41272 0.08207 1.00000
  Sm6 Sm 0.75265 0.91793 0.58728 1.00000
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