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SmGa4CuRh2

Alexandria ALEX

Alex-ID: agm004797809 · 空间群: R-3m (#166)

基础信息

化学式
SmGa4CuRh2
Alex-ID
agm004797809
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
136.29
ų
晶胞参数 a
4.2727
Å
晶胞参数 b
4.2727
Å
晶胞参数 c
8.9666
Å
α 角
76.22
°
β 角
76.22
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmGa4CuRh2
Sm
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
1.00 · 12.5%
Rh
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1268
eV/atom
形成能
-0.5259
eV/atom
校正后总能量
-39.9105
eV
原始总能量
-39.9105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0575
eV
费米能级态密度
3.8280
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

Sm2(Ga3Rh)3 Sm2Ga5Rh3 GaRh Cu

计算时间

2022-07-13 14:59:32.975861

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: agm004797809).

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 agm004797809
data_agm004797809
_cell_length_a     4.27271
_cell_length_b     4.27271
_cell_length_c     8.96659
_cell_angle_alpha  76.21630
_cell_angle_beta   76.21630
_cell_angle_gamma  60.00000
_cell_volume       136.29288
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40039 0.40039 0.79882 1.00000
  Ga2 Ga 0.87057 0.87057 0.38830 1.00000
  Ga3 Ga 0.12943 0.12943 0.61170 1.00000
  Ga4 Ga 0.59961 0.59961 0.20118 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.77013 0.77013 0.68960 1.00000
  Rh2 Rh 0.22987 0.22987 0.31040 1.00000
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