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Pu8Rh6C

Alexandria ALEX

Alex-ID: agm072148608 · 空间群: R-3 (#148)

基础信息

化学式
Pu8Rh6C
Alex-ID
agm072148608
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
329.41
ų
晶胞参数 a
7.1891
Å
晶胞参数 b
7.1891
Å
晶胞参数 c
7.1891
Å
α 角
72.64
°
β 角
72.64
°
γ 角
72.64
°

组成

元素组成(原子分数)
组成信息
化学式
Pu8Rh6C
Pu
8.00 · 53.3%
Rh
6.00 · 40.0%
C
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-0.2062
eV/atom
校正后总能量
-171.0810
eV
原始总能量
-171.0810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
71.0690
总磁矩
-19.8740
μB

其他信息

原型 ID

AB6C8_179_spg148

分解产物

PuRh Pu Pu3C2

计算时间

2024-10-05 15:02:02.431399

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: agm072148608).

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 agm072148608
data_agm072148608
_cell_length_a     7.18905
_cell_length_b     7.18905
_cell_length_c     7.18905
_cell_angle_alpha  72.63938
_cell_angle_beta   72.63938
_cell_angle_gamma  72.63938
_cell_volume       329.40859
_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
  Pu1 Pu 0.67085 0.67085 0.67085 1.00000
  Pu2 Pu 0.32915 0.32915 0.32915 1.00000
  Pu3 Pu 0.15406 0.67934 0.90099 1.00000
  Pu4 Pu 0.67934 0.90099 0.15406 1.00000
  Pu5 Pu 0.90099 0.15406 0.67934 1.00000
  Pu6 Pu 0.84594 0.32066 0.09901 1.00000
  Pu7 Pu 0.32066 0.09901 0.84594 1.00000
  Pu8 Pu 0.09901 0.84594 0.32066 1.00000
  Rh1 Rh 0.92745 0.52791 0.32032 1.00000
  Rh2 Rh 0.52791 0.32032 0.92745 1.00000
  Rh3 Rh 0.32032 0.92745 0.52791 1.00000
  Rh4 Rh 0.07255 0.47209 0.67968 1.00000
  Rh5 Rh 0.47209 0.67968 0.07255 1.00000
  Rh6 Rh 0.67968 0.07255 0.47209 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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