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Pu2HfScRh4

Alexandria ALEX

Alex-ID: agm034120281 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pu2HfScRh4
Alex-ID
agm034120281
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
148.56
ų
晶胞参数 a
4.6256
Å
晶胞参数 b
4.6256
Å
晶胞参数 c
6.9429
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2HfScRh4
Pu
2.00 · 25.0%
Hf
1.00 · 12.5%
Sc
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0525
eV/atom
形成能
-0.6686
eV/atom
校正后总能量
-79.7037
eV
原始总能量
-79.7037
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
21.1986
总磁矩
0.0113
μB

其他信息

原型 ID

ABC2D4_85_spg111

分解产物

HfSc2Rh3 Hf2Rh3 PuRh Pu

计算时间

2024-11-08 22:31:29.302767

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: agm034120281).

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 agm034120281
data_agm034120281
_cell_length_a     4.62565
_cell_length_b     4.62565
_cell_length_c     6.94294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.55533
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.27487 1.00000
  Rh2 Rh 0.00000 0.50000 0.72513 1.00000
  Rh3 Rh 0.50000 0.00000 0.27487 1.00000
  Rh4 Rh 0.50000 0.00000 0.72513 1.00000
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