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Sm2Ga3Rh2

Alexandria ALEX

Alex-ID: agm002276366 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Ga3Rh2
Alex-ID
agm002276366
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
137.43
ų
晶胞参数 a
4.1941
Å
晶胞参数 b
5.4868
Å
晶胞参数 c
7.1302
Å
α 角
66.80
°
β 角
72.91
°
γ 角
67.60
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Ga3Rh2
Rh
2.00 · 28.6%
Ga
3.00 · 42.9%
Sm
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
-0.7748
eV/atom
校正后总能量
-38.6615
eV
原始总能量
-38.6615
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6281
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Sm2Ga5Rh3 SmGa2 SmGaRh

计算时间

2018-12-26 08:55:57

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: agm002276366).

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 agm002276366
data_agm002276366
_cell_length_a     4.19412
_cell_length_b     5.48682
_cell_length_c     7.13023
_cell_angle_alpha  66.79896
_cell_angle_beta   72.91069
_cell_angle_gamma  67.60165
_cell_volume       137.42642
_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
  Rh1 Rh 0.13173 0.94152 0.79428 1.00000
  Rh2 Rh 0.86827 0.05848 0.20572 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.36636 0.82428 0.44302 1.00000
  Ga3 Ga 0.63364 0.17572 0.55698 1.00000
  Sm1 Sm 0.14652 0.47706 0.23076 1.00000
  Sm2 Sm 0.85348 0.52294 0.76924 1.00000
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