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Pu3MnRh3

Alexandria ALEX

Alex-ID: agm005993438 · 空间群: Cmmm (#65)

基础信息

化学式
Pu3MnRh3
Alex-ID
agm005993438
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
281.67
ų
晶胞参数 a
6.4555
Å
晶胞参数 b
6.4555
Å
晶胞参数 c
6.7667
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.26
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3MnRh3
Pu
6.00 · 42.9%
Mn
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2125
eV/atom
形成能
-0.1837
eV/atom
校正后总能量
-151.0107
eV
原始总能量
-151.0107
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
57.0258
总磁矩
3.2210
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Mn PuRh

计算时间

2023-08-07 22:45:42.949764

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: agm005993438).

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 agm005993438
data_agm005993438
_cell_length_a     6.45554
_cell_length_b     6.45554
_cell_length_c     6.76667
_cell_angle_alpha  90.00197
_cell_angle_beta   90.00197
_cell_angle_gamma  87.25947
_cell_volume       281.67203
_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 0.30056 0.30056 0.50002 1.00000
  Pu2 Pu 0.21788 0.78212 0.50000 1.00000
  Pu3 Pu 0.78212 0.21788 0.50000 1.00000
  Pu4 Pu 0.29612 0.70388 1.00000 1.00000
  Pu5 Pu 0.70388 0.29612 0.00000 1.00000
  Pu6 Pu 0.69944 0.69944 0.49998 1.00000
  Mn1 Mn 0.22472 0.22472 0.99993 1.00000
  Mn2 Mn 0.77528 0.77528 0.00007 1.00000
  Rh1 Rh 0.99996 0.99996 0.77937 1.00000
  Rh2 Rh 0.49996 0.00002 0.22383 1.00000
  Rh3 Rh 0.00002 0.49996 0.22383 1.00000
  Rh4 Rh 0.50004 0.99998 0.77617 1.00000
  Rh5 Rh 0.99998 0.50004 0.77617 1.00000
  Rh6 Rh 0.00004 0.00004 0.22063 1.00000
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