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Sm(Sn2Rh3)2

Alexandria ALEX

Alex-ID: agm003661680 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Sm(Sn2Rh3)2
Alex-ID
agm003661680
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
222.50
ų
晶胞参数 a
6.8703
Å
晶胞参数 b
6.8703
Å
晶胞参数 c
6.8703
Å
α 角
86.81
°
β 角
121.86
°
γ 角
121.86
°

组成

元素组成（原子分数）
组成信息
化学式
Sm(Sn2Rh3)2
Sm
1.00 · 9.1%
Sn
4.00 · 36.4%
Rh
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2898
eV/atom
形成能
-0.2850
eV/atom
校正后总能量
-67.9783
eV
原始总能量
-67.9783
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
10.9063
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

SmSn2Rh3 Sn3Rh5 SnRh

计算时间

2022-04-08 13:01:03.020252

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: agm003661680).

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 agm003661680
data_agm003661680
_cell_length_a     6.87033
_cell_length_b     6.87033
_cell_length_c     6.87033
_cell_angle_alpha  86.81440
_cell_angle_beta   121.85594
_cell_angle_gamma  121.85594
_cell_volume       222.50053
_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
  Sn1 Sn 0.00000 0.10879 0.52017 1.00000
  Sn2 Sn 0.58862 0.47983 0.47983 1.00000
  Sn3 Sn 0.00000 0.52017 0.10879 1.00000
  Sn4 Sn 0.41138 0.89121 0.89121 1.00000
  Rh1 Rh 0.00000 0.75452 0.42367 1.00000
  Rh2 Rh 0.00000 0.42367 0.75452 1.00000
  Rh3 Rh 0.66915 0.24548 0.24548 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.33085 0.57633 0.57633 1.00000
  Rh6 Rh 0.50000 0.50000 0.00000 1.00000
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