SmPu2Rh3

Alexandria ALEX

Alex-ID: agm033463569 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

SmPu2Rh3

Alex-ID

agm033463569

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

514.38

Å³

晶胞参数 a

7.0798

晶胞参数 b

8.7539

晶胞参数 c

8.8772

α 角

110.64

β 角

87.93

γ 角

92.00

组成

元素组成（原子分数）

组成信息

化学式

SmPu2Rh3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0308

eV/atom

形成能

-0.5228

eV/atom

校正后总能量

-234.3130

原始总能量

-234.3130

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

82.0294

总磁矩

19.1608

μB

其他信息

原型 ID

AB2C3_6318_spg2

分解产物

SmPuRh2 PuRh

计算时间

2024-11-09 04:39:04.564467

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: agm033463569).

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 agm033463569
data_agm033463569
_cell_length_a     7.07982
_cell_length_b     8.75389
_cell_length_c     8.87719
_cell_angle_alpha  110.63937
_cell_angle_beta   87.92711
_cell_angle_gamma  91.99786
_cell_volume       514.38046
_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 0.66700 0.86828 0.54651 1.00000
  Sm2 Sm 0.33300 0.13172 0.45349 1.00000
  Sm3 Sm 0.49866 0.46076 0.28381 1.00000
  Sm4 Sm 0.50134 0.53924 0.71619 1.00000
  Pu1 Pu 0.66070 0.79420 0.11418 1.00000
  Pu2 Pu 0.17010 0.86740 0.04862 1.00000
  Pu3 Pu 0.82990 0.13260 0.95138 1.00000
  Pu4 Pu 0.33930 0.20580 0.88582 1.00000
  Pu5 Pu 0.84076 0.20143 0.38518 1.00000
  Pu6 Pu 0.99553 0.46505 0.78226 1.00000
  Pu7 Pu 0.00447 0.53495 0.21774 1.00000
  Pu8 Pu 0.15924 0.79857 0.61482 1.00000
  Rh1 Rh 0.97888 0.89126 0.33133 1.00000
  Rh2 Rh 0.45910 0.89513 0.84520 1.00000
  Rh3 Rh 0.02112 0.10874 0.66867 1.00000
  Rh4 Rh 0.54090 0.10487 0.15480 1.00000
  Rh5 Rh 0.14812 0.20984 0.17363 1.00000
  Rh6 Rh 0.64997 0.22145 0.67598 1.00000
  Rh7 Rh 0.69711 0.45322 0.99048 1.00000
  Rh8 Rh 0.18267 0.45136 0.49697 1.00000
  Rh9 Rh 0.30289 0.54678 0.00952 1.00000
  Rh10 Rh 0.81733 0.54864 0.50303 1.00000
  Rh11 Rh 0.85188 0.79016 0.82637 1.00000
  Rh12 Rh 0.35003 0.77855 0.32402 1.00000

获取直接链接