Sm3(PaRh2)4

Alexandria ALEX

Alex-ID: agm005704880 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Sm3(PaRh2)4

Alex-ID

agm005704880

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

616.43

Å³

晶胞参数 a

9.5529

晶胞参数 b

9.5529

晶胞参数 c

9.5529

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Sm3(PaRh2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.2885

eV/atom

形成能

-0.5543

eV/atom

校正后总能量

-238.5822

原始总能量

-238.5822

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.2360

总磁矩

2.8839

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

PaRh2 SmPaRh2

计算时间

2023-06-29 19:43:59.952642

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: agm005704880).

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 agm005704880
data_agm005704880
_cell_length_a     9.55287
_cell_length_b     9.55287
_cell_length_c     9.55287
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       616.43416
_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 0.72848 0.72848 0.27152 1.00000
  Sm2 Sm 0.27152 0.27152 0.72848 1.00000
  Sm3 Sm 0.72848 0.27152 0.27152 1.00000
  Sm4 Sm 0.27152 0.72848 0.72848 1.00000
  Sm5 Sm 0.72848 0.27152 0.72848 1.00000
  Sm6 Sm 0.27152 0.72848 0.27152 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.00000 0.00000 1.00000
  Pa5 Pa 0.00000 0.50000 0.50000 1.00000
  Pa6 Pa 0.50000 0.00000 0.50000 1.00000
  Pa7 Pa 0.00000 0.50000 0.00000 1.00000
  Pa8 Pa 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.63080 0.12307 0.12307 1.00000
  Rh2 Rh 0.36920 0.87693 0.87693 1.00000
  Rh3 Rh 0.12307 0.12307 0.63080 1.00000
  Rh4 Rh 0.12307 0.12307 0.12307 1.00000
  Rh5 Rh 0.87693 0.87693 0.36920 1.00000
  Rh6 Rh 0.87693 0.87693 0.87693 1.00000
  Rh7 Rh 0.12307 0.63080 0.12307 1.00000
  Rh8 Rh 0.87693 0.36920 0.87693 1.00000
  Rh9 Rh 0.96755 0.34415 0.34415 1.00000
  Rh10 Rh 0.03245 0.65585 0.65585 1.00000
  Rh11 Rh 0.34415 0.34415 0.96755 1.00000
  Rh12 Rh 0.34415 0.34415 0.34415 1.00000
  Rh13 Rh 0.65585 0.65585 0.03245 1.00000
  Rh14 Rh 0.65585 0.65585 0.65585 1.00000
  Rh15 Rh 0.34415 0.96755 0.34415 1.00000
  Rh16 Rh 0.65585 0.03245 0.65585 1.00000

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