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SmGe3Rh5

Alexandria ALEX

Alex-ID: agm006229161 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式
SmGe3Rh5
Alex-ID
agm006229161
元素数
3
位点数
54
空间群
P6_3/m (#176)
晶系
hexagonal
体积
880.73
ų
晶胞参数 a
15.9944
Å
晶胞参数 b
15.9944
Å
晶胞参数 c
3.9754
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmGe3Rh5
Sm
6.00 · 11.1%
Ge
18.00 · 33.3%
Rh
30.00 · 55.6%

能量与稳定性

凸包上方能量
0.0203
eV/atom
形成能
-0.7357
eV/atom
校正后总能量
-371.7227
eV
原始总能量
-371.7227
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
29.6034
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C5_38_spg176

分解产物

Sm6Ge19Rh30 SmRh3 Rh

计算时间

2024-08-25 00:18:58.986613

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: agm006229161).

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 agm006229161
data_agm006229161
_cell_length_a     15.99435
_cell_length_b     15.99435
_cell_length_c     3.97539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       880.73144
_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 0.29447 0.39432 0.75000 1.00000
  Sm2 Sm 0.70553 0.60568 0.25000 1.00000
  Sm3 Sm 0.60568 0.90014 0.75000 1.00000
  Sm4 Sm 0.39432 0.09986 0.25000 1.00000
  Sm5 Sm 0.09986 0.70553 0.75000 1.00000
  Sm6 Sm 0.90014 0.29447 0.25000 1.00000
  Ge1 Ge 0.55612 0.23764 0.75000 1.00000
  Ge2 Ge 0.44388 0.76236 0.25000 1.00000
  Ge3 Ge 0.76236 0.31848 0.75000 1.00000
  Ge4 Ge 0.23764 0.68152 0.25000 1.00000
  Ge5 Ge 0.68152 0.44388 0.75000 1.00000
  Ge6 Ge 0.31848 0.55612 0.25000 1.00000
  Ge7 Ge 0.24879 0.11670 0.75000 1.00000
  Ge8 Ge 0.75121 0.88330 0.25000 1.00000
  Ge9 Ge 0.88330 0.13209 0.75000 1.00000
  Ge10 Ge 0.11670 0.86791 0.25000 1.00000
  Ge11 Ge 0.86791 0.75121 0.75000 1.00000
  Ge12 Ge 0.13209 0.24879 0.25000 1.00000
  Ge13 Ge 0.06032 0.43001 0.75000 1.00000
  Ge14 Ge 0.93968 0.56999 0.25000 1.00000
  Ge15 Ge 0.56999 0.63031 0.75000 1.00000
  Ge16 Ge 0.43001 0.36969 0.25000 1.00000
  Ge17 Ge 0.36969 0.93968 0.75000 1.00000
  Ge18 Ge 0.63031 0.06032 0.25000 1.00000
  Rh1 Rh 0.41241 0.26071 0.75000 1.00000
  Rh2 Rh 0.58759 0.73929 0.25000 1.00000
  Rh3 Rh 0.73929 0.15170 0.75000 1.00000
  Rh4 Rh 0.26071 0.84830 0.25000 1.00000
  Rh5 Rh 0.84830 0.58759 0.75000 1.00000
  Rh6 Rh 0.15170 0.41241 0.25000 1.00000
  Rh7 Rh 0.53817 0.07468 0.75000 1.00000
  Rh8 Rh 0.46183 0.92532 0.25000 1.00000
  Rh9 Rh 0.92532 0.46349 0.75000 1.00000
  Rh10 Rh 0.07468 0.53651 0.25000 1.00000
  Rh11 Rh 0.53651 0.46183 0.75000 1.00000
  Rh12 Rh 0.46349 0.53817 0.25000 1.00000
  Rh13 Rh 0.10499 0.13119 0.75000 1.00000
  Rh14 Rh 0.89501 0.86881 0.25000 1.00000
  Rh15 Rh 0.86881 0.97380 0.75000 1.00000
  Rh16 Rh 0.13119 0.02620 0.25000 1.00000
  Rh17 Rh 0.02620 0.89501 0.75000 1.00000
  Rh18 Rh 0.97380 0.10499 0.25000 1.00000
  Rh19 Rh 0.22372 0.57022 0.75000 1.00000
  Rh20 Rh 0.77628 0.42978 0.25000 1.00000
  Rh21 Rh 0.42978 0.65351 0.75000 1.00000
  Rh22 Rh 0.57022 0.34649 0.25000 1.00000
  Rh23 Rh 0.34649 0.77628 0.75000 1.00000
  Rh24 Rh 0.65351 0.22372 0.25000 1.00000
  Rh25 Rh 0.04701 0.26862 0.75000 1.00000
  Rh26 Rh 0.95299 0.73138 0.25000 1.00000
  Rh27 Rh 0.73138 0.77839 0.75000 1.00000
  Rh28 Rh 0.26862 0.22161 0.25000 1.00000
  Rh29 Rh 0.22161 0.95299 0.75000 1.00000
  Rh30 Rh 0.77839 0.04701 0.25000 1.00000
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