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Sm3Si4Rh7

Alexandria ALEX

Alex-ID: agm005696949 · 空间群: C2/m (#12)

基础信息

化学式
Sm3Si4Rh7
Alex-ID
agm005696949
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
236.13
ų
晶胞参数 a
4.0428
Å
晶胞参数 b
7.9355
Å
晶胞参数 c
8.2015
Å
α 角
70.56
°
β 角
75.73
°
γ 角
75.24
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Si4Rh7
Sm
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0629
eV/atom
形成能
-0.9711
eV/atom
校正后总能量
-100.9188
eV
原始总能量
-100.9188
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0686
eV
费米能级态密度
5.9084
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

SmSiRh2 SmSi2Rh3

计算时间

2023-06-29 17:39:56.206220

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: agm005696949).

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 agm005696949
data_agm005696949
_cell_length_a     4.04276
_cell_length_b     7.93553
_cell_length_c     8.20150
_cell_angle_alpha  70.56363
_cell_angle_beta   75.73159
_cell_angle_gamma  75.24269
_cell_volume       236.13437
_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 0.32976 0.17433 0.16615 1.00000
  Sm2 Sm 0.67024 0.82567 0.83385 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66555 0.45170 0.21720 1.00000
  Si2 Si 0.33445 0.54830 0.78280 1.00000
  Si3 Si 0.88624 0.89020 0.33732 1.00000
  Si4 Si 0.11376 0.10980 0.66268 1.00000
  Rh1 Rh 0.30441 0.84381 0.54736 1.00000
  Rh2 Rh 0.49607 0.23750 0.77037 1.00000
  Rh3 Rh 0.83609 0.40644 0.92138 1.00000
  Rh4 Rh 0.69559 0.15619 0.45264 1.00000
  Rh5 Rh 0.16391 0.59356 0.07862 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50393 0.76250 0.22963 1.00000
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