Sm3Ge2(Rh3Pb)3

Alexandria ALEX

Alex-ID: agm009377002 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Sm3Ge2(Rh3Pb)3

Alex-ID

agm009377002

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

314.13

Å³

晶胞参数 a

9.9294

晶胞参数 b

9.9294

晶胞参数 c

3.6790

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

Sm3Ge2(Rh3Pb)3

3.00 · 17.6%

2.00 · 11.8%

9.00 · 52.9%

3.00 · 17.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5951

eV/atom

校正后总能量

-110.8092

原始总能量

-110.8092

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.6706

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D9_14_spg189

分解产物

Sm3Ge2(Rh3Pb)3

计算时间

2024-05-11 07:52:48.240825

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: agm009377002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009377002
data_agm009377002
_cell_length_a     9.92941
_cell_length_b     9.92941
_cell_length_c     3.67898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.12679
_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 0.39799 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.39799 0.00000 1.00000
  Sm3 Sm 0.60201 0.60201 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.81551 0.51857 0.50000 1.00000
  Rh2 Rh 0.48143 0.29693 0.50000 1.00000
  Rh3 Rh 0.70307 0.18449 0.50000 1.00000
  Rh4 Rh 0.29693 0.48143 0.50000 1.00000
  Rh5 Rh 0.18449 0.70307 0.50000 1.00000
  Rh6 Rh 0.51857 0.81551 0.50000 1.00000
  Rh7 Rh 0.16390 0.00000 0.50000 1.00000
  Rh8 Rh 0.00000 0.16390 0.50000 1.00000
  Rh9 Rh 0.83610 0.83610 0.50000 1.00000
  Pb1 Pb 0.75972 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.75972 0.00000 1.00000
  Pb3 Pb 0.24028 0.24028 0.00000 1.00000

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