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Sm8RuAu2

Alexandria ALEX

Alex-ID: agm006014110 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Sm8RuAu2
Alex-ID
agm006014110
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
320.84
ų
晶胞参数 a
6.2271
Å
晶胞参数 b
8.9697
Å
晶胞参数 c
8.9697
Å
α 角
128.78
°
β 角
104.27
°
γ 角
104.27
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8RuAu2
Sm
8.00 · 72.7%
Ru
1.00 · 9.1%
Au
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1118
eV/atom
形成能
-0.2863
eV/atom
校正后总能量
-56.7685
eV
原始总能量
-56.7685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
12.2020
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1198_spg8

分解产物

Sm3Ru Sm2Au Sm

计算时间

2023-09-29 23:33:22

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: agm006014110).

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 agm006014110
data_agm006014110
_cell_length_a     6.22706
_cell_length_b     8.96970
_cell_length_c     8.96970
_cell_angle_alpha  128.78227
_cell_angle_beta   104.26762
_cell_angle_gamma  104.26761
_cell_volume       320.83840
_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 0.65077 0.41376 0.17118 1.00000
  Sm2 Sm 0.65077 0.17118 0.41376 1.00000
  Sm3 Sm 0.09627 0.25535 0.25535 1.00000
  Sm4 Sm 0.98519 0.17241 0.78312 1.00000
  Sm5 Sm 0.98519 0.78312 0.17241 1.00000
  Sm6 Sm 0.77728 0.71444 0.71444 1.00000
  Sm7 Sm 0.32687 0.86347 0.63636 1.00000
  Sm8 Sm 0.32687 0.63636 0.86347 1.00000
  Ru1 Ru 0.28831 0.02273 0.02273 1.00000
  Au1 Au 0.45607 0.72123 0.27989 1.00000
  Au2 Au 0.45607 0.27989 0.72123 1.00000
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