导航

HEAS Data Platform · 材料科学计算数据库

Pu6OsRh2

Alexandria ALEX

Alex-ID: agm005807367 · 空间群: Immm (#71)

基础信息

化学式
Pu6OsRh2
Alex-ID
agm005807367
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
378.60
ų
晶胞参数 a
7.9522
Å
晶胞参数 b
7.9522
Å
晶胞参数 c
7.9522
Å
α 角
101.69
°
β 角
108.67
°
γ 角
118.50
°

组成

元素组成(原子分数)
组成信息
化学式
Pu6OsRh2
Pu
12.00 · 66.7%
Os
2.00 · 11.1%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1459
eV/atom
形成能
-0.0758
eV/atom
校正后总能量
-225.2128
eV
原始总能量
-225.2128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
71.4317
总磁矩
19.1294
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

PuOs2 Pu PuRh

计算时间

2023-07-09 09:12:41.483581

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: agm005807367).

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 agm005807367
data_agm005807367
_cell_length_a     7.95222
_cell_length_b     7.95221
_cell_length_c     7.95222
_cell_angle_alpha  101.69101
_cell_angle_beta   108.67462
_cell_angle_gamma  118.50094
_cell_volume       378.59933
_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 0.50928 0.70894 0.80034 1.00000
  Pu2 Pu 0.49072 0.29106 0.19966 1.00000
  Pu3 Pu 0.09140 0.29106 0.80034 1.00000
  Pu4 Pu 0.90860 0.70894 0.19966 1.00000
  Pu5 Pu 0.80598 0.76402 0.57000 1.00000
  Pu6 Pu 0.19402 0.23598 0.43000 1.00000
  Pu7 Pu 0.19402 0.76402 0.95804 1.00000
  Pu8 Pu 0.80598 0.23598 0.04196 1.00000
  Pu9 Pu 0.76781 0.46574 0.69793 1.00000
  Pu10 Pu 0.23219 0.53426 0.30207 1.00000
  Pu11 Pu 0.23219 0.93012 0.69793 1.00000
  Pu12 Pu 0.76781 0.06988 0.30207 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.35062 0.85062 1.00000
  Rh2 Rh 0.50000 0.64938 0.14938 1.00000
  Rh3 Rh 0.64439 1.00000 0.64439 1.00000
  Rh4 Rh 0.35561 0.00000 0.35561 1.00000
获取直接链接