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Sm2Hg2Ru3

Alexandria ALEX

Alex-ID: agm009687208 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Hg2Ru3
Alex-ID
agm009687208
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
148.09
ų
晶胞参数 a
5.5278
Å
晶胞参数 b
5.5278
Å
晶胞参数 c
7.3508
Å
α 角
66.61
°
β 角
66.61
°
γ 角
47.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Hg2Ru3
Sm
2.00 · 28.6%
Hg
2.00 · 28.6%
Ru
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
-0.1111
eV/atom
校正后总能量
-38.7738
eV
原始总能量
-38.7738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
6.8403
总磁矩
-0.0002
μB

其他信息

原型 ID

A2B2C3_28_spg12

分解产物

Sm3Hg5 Ru SmRu2

计算时间

2024-07-13 07:47:42.948593

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: agm009687208).

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 agm009687208
data_agm009687208
_cell_length_a     5.52778
_cell_length_b     5.52778
_cell_length_c     7.35084
_cell_angle_alpha  66.60948
_cell_angle_beta   66.60948
_cell_angle_gamma  47.00347
_cell_volume       148.09018
_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 0.34479 0.34479 0.78690 1.00000
  Sm2 Sm 0.65521 0.65521 0.21310 1.00000
  Hg1 Hg 0.12617 0.12617 0.56131 1.00000
  Hg2 Hg 0.87383 0.87383 0.43869 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.38118 0.38118 0.17377 1.00000
  Ru3 Ru 0.61882 0.61882 0.82623 1.00000
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