Pm3(SnRh2)4

Alexandria ALEX

Alex-ID: agm005703840 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pm3(SnRh2)4

Alex-ID

agm005703840

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

572.81

Å³

晶胞参数 a

9.3220

晶胞参数 b

9.3220

晶胞参数 c

9.3220

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

Pm3(SnRh2)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

0.0436

eV/atom

形成能

-0.6513

eV/atom

校正后总能量

-197.6893

原始总能量

-197.6893

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.6258

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

Pm4Sn6Rh7 Pm6Sn7Rh16 PmSn2Rh3

计算时间

2023-06-29 18:47:30.812635

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: agm005703840).

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 agm005703840
data_agm005703840
_cell_length_a     9.32201
_cell_length_b     9.32201
_cell_length_c     9.32201
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       572.81334
_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
  Pm1 Pm 0.73085 0.73085 0.26915 1.00000
  Pm2 Pm 0.26915 0.26915 0.73085 1.00000
  Pm3 Pm 0.73085 0.26915 0.26915 1.00000
  Pm4 Pm 0.26915 0.73085 0.73085 1.00000
  Pm5 Pm 0.73085 0.26915 0.73085 1.00000
  Pm6 Pm 0.26915 0.73085 0.26915 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.00000 0.00000 1.00000
  Sn5 Sn 0.00000 0.50000 0.50000 1.00000
  Sn6 Sn 0.50000 0.00000 0.50000 1.00000
  Sn7 Sn 0.00000 0.50000 0.00000 1.00000
  Sn8 Sn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.63319 0.12227 0.12227 1.00000
  Rh2 Rh 0.36681 0.87773 0.87773 1.00000
  Rh3 Rh 0.12227 0.12227 0.63319 1.00000
  Rh4 Rh 0.12227 0.12227 0.12227 1.00000
  Rh5 Rh 0.87773 0.87773 0.36681 1.00000
  Rh6 Rh 0.87773 0.87773 0.87773 1.00000
  Rh7 Rh 0.12227 0.63319 0.12227 1.00000
  Rh8 Rh 0.87773 0.36681 0.87773 1.00000
  Rh9 Rh 0.01627 0.32791 0.32791 1.00000
  Rh10 Rh 0.98373 0.67209 0.67209 1.00000
  Rh11 Rh 0.32791 0.32791 0.01627 1.00000
  Rh12 Rh 0.32791 0.32791 0.32791 1.00000
  Rh13 Rh 0.67209 0.67209 0.98373 1.00000
  Rh14 Rh 0.67209 0.67209 0.67209 1.00000
  Rh15 Rh 0.32791 0.01627 0.32791 1.00000
  Rh16 Rh 0.67209 0.98373 0.67209 1.00000

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