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Sm6HgRu2

Alexandria ALEX

Alex-ID: agm005697128 · 空间群: Immm (#71)

基础信息

化学式
Sm6HgRu2
Alex-ID
agm005697128
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
489.90
ų
晶胞参数 a
8.6203
Å
晶胞参数 b
8.6203
Å
晶胞参数 c
8.6203
Å
α 角
104.14
°
β 角
111.63
°
γ 角
112.78
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6HgRu2
Sm
12.00 · 66.7%
Hg
2.00 · 11.1%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0249
eV/atom
形成能
-0.2855
eV/atom
校正后总能量
-99.6457
eV
原始总能量
-99.6457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0479
eV
费米能级态密度
16.0905
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Sm4HgRu Sm5Ru2 Sm5HgRu2

计算时间

2023-07-09 07:51:58.871052

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: agm005697128).

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 agm005697128
data_agm005697128
_cell_length_a     8.62031
_cell_length_b     8.62031
_cell_length_c     8.62031
_cell_angle_alpha  104.14246
_cell_angle_beta   111.62601
_cell_angle_gamma  112.77540
_cell_volume       489.90010
_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 0.53262 0.71491 0.81771 1.00000
  Sm2 Sm 0.46738 0.28509 0.18229 1.00000
  Sm3 Sm 0.10281 0.28509 0.81771 1.00000
  Sm4 Sm 0.89719 0.71491 0.18229 1.00000
  Sm5 Sm 0.79873 0.76165 0.56037 1.00000
  Sm6 Sm 0.20127 0.23835 0.43963 1.00000
  Sm7 Sm 0.20127 0.76165 0.96292 1.00000
  Sm8 Sm 0.79873 0.23835 0.03708 1.00000
  Sm9 Sm 0.68761 0.35909 0.67148 1.00000
  Sm10 Sm 0.31239 0.64091 0.32852 1.00000
  Sm11 Sm 0.31239 0.98387 0.67148 1.00000
  Sm12 Sm 0.68761 0.01613 0.32852 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.37436 0.87436 1.00000
  Ru2 Ru 0.50000 0.62564 0.12564 1.00000
  Ru3 Ru 0.67357 1.00000 0.67357 1.00000
  Ru4 Ru 0.32643 0.00000 0.32643 1.00000
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