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Pm5SmRh6

Alexandria ALEX

Alex-ID: agm006114905 · 空间群: Cmmm (#65)

基础信息

化学式
Pm5SmRh6
Alex-ID
agm006114905
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
260.38
ų
晶胞参数 a
5.0039
Å
晶胞参数 b
6.9335
Å
晶胞参数 c
7.9161
Å
α 角
90.00
°
β 角
71.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5SmRh6
Rh
6.00 · 50.0%
Sm
1.00 · 8.3%
Pm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
-0.6911
eV/atom
校正后总能量
-80.8781
eV
原始总能量
-80.8781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
7.3445
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

PmSmRh2 PmRh

计算时间

2023-09-18 07:05:13.250978

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: agm006114905).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006114905
data_agm006114905
_cell_length_a     5.00392
_cell_length_b     6.93349
_cell_length_c     7.91611
_cell_angle_alpha  89.99990
_cell_angle_beta   71.45156
_cell_angle_gamma  89.99977
_cell_volume       260.37987
_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
  Rh1 Rh 0.83373 0.75044 0.33242 1.00000
  Rh2 Rh 0.83370 0.24956 0.33242 1.00000
  Rh3 Rh 0.50002 0.24868 0.00000 1.00000
  Rh4 Rh 0.49998 0.75132 1.00000 1.00000
  Rh5 Rh 0.16630 0.75044 0.66758 1.00000
  Rh6 Rh 0.16627 0.24956 0.66758 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66667 0.50000 0.66673 1.00000
  Pm2 Pm 0.33343 1.00000 0.33305 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66657 0.00000 0.66695 1.00000
  Pm5 Pm 0.33333 0.50000 0.33327 1.00000
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