Pa3(Si3Rh10)2

Alexandria ALEX

Alex-ID: agm005582292 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pa3(Si3Rh10)2

Alex-ID

agm005582292

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

442.25

Å³

晶胞参数 a

8.5519

晶胞参数 b

8.5519

晶胞参数 c

8.5519

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

Pa3(Si3Rh10)2

3.00 · 10.3%

6.00 · 20.7%

20.00 · 69.0%

能量与稳定性

凸包上方能量

0.0289

eV/atom

形成能

-0.7809

eV/atom

校正后总能量

-230.7084

原始总能量

-230.7084

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.3779

总磁矩

0.0007

μB

其他信息

原型 ID

A3B6C20_0_spg225

分解产物

Si2Rh3 SiRh2 PaRh3

计算时间

2023-06-08 21:23:19.072924

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: agm005582292).

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 agm005582292
data_agm005582292
_cell_length_a     8.55186
_cell_length_b     8.55186
_cell_length_c     8.55186
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       442.24880
_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
  Pa1 Pa 0.75000 0.75000 0.75000 1.00000
  Pa2 Pa 0.25000 0.25000 0.25000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.27626 0.72374 0.72374 1.00000
  Si2 Si 0.72374 0.27626 0.27626 1.00000
  Si3 Si 0.27626 0.27626 0.72374 1.00000
  Si4 Si 0.72374 0.27626 0.72374 1.00000
  Si5 Si 0.27626 0.72374 0.27626 1.00000
  Si6 Si 0.72374 0.72374 0.27626 1.00000
  Rh1 Rh 0.37740 0.37740 0.86781 1.00000
  Rh2 Rh 0.13219 0.62260 0.62260 1.00000
  Rh3 Rh 0.66208 1.00000 0.00000 1.00000
  Rh4 Rh 0.66208 0.33792 0.00000 1.00000
  Rh5 Rh 0.00000 1.00000 0.66208 1.00000
  Rh6 Rh 0.37740 0.86781 0.37740 1.00000
  Rh7 Rh 0.00000 0.33792 0.66208 1.00000
  Rh8 Rh 0.66208 0.00000 0.33792 1.00000
  Rh9 Rh 0.00000 0.66208 1.00000 1.00000
  Rh10 Rh 1.00000 0.00000 0.33792 1.00000
  Rh11 Rh 0.33792 1.00000 0.66208 1.00000
  Rh12 Rh 1.00000 0.33792 0.00000 1.00000
  Rh13 Rh 0.33792 0.66208 1.00000 1.00000
  Rh14 Rh 0.33792 0.00000 1.00000 1.00000
  Rh15 Rh 0.37740 0.37740 0.37740 1.00000
  Rh16 Rh 0.62260 0.62260 0.13219 1.00000
  Rh17 Rh 0.62260 0.62260 0.62260 1.00000
  Rh18 Rh 0.62260 0.13219 0.62260 1.00000
  Rh19 Rh 0.86781 0.37740 0.37740 1.00000
  Rh20 Rh 1.00000 0.66208 0.33792 1.00000

获取直接链接