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Pu2TaBe2Rh5

Alexandria ALEX

Alex-ID: agm045397118 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Pu2TaBe2Rh5
Alex-ID
agm045397118
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
311.54
ų
晶胞参数 a
9.7544
Å
晶胞参数 b
9.7544
Å
晶胞参数 c
3.2743
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
Pu2TaBe2Rh5
Pu
4.00 · 20.0%
Ta
2.00 · 10.0%
Be
4.00 · 20.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-0.5547
eV/atom
校正后总能量
-180.5472
eV
原始总能量
-180.5472
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
49.1934
总磁矩
19.8772
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Pu2BeRh3 TaBe3Rh4 Pu2TaRh3

计算时间

2024-12-30 22:40:09

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: agm045397118).

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 agm045397118
data_agm045397118
_cell_length_a     9.75436
_cell_length_b     9.75436
_cell_length_c     3.27426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.53772
_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 0.67499 0.17499 0.00000 1.00000
  Pu2 Pu 0.32501 0.82501 0.00000 1.00000
  Pu3 Pu 0.82501 0.67499 0.00000 1.00000
  Pu4 Pu 0.17499 0.32501 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.12012 0.62012 0.00000 1.00000
  Be2 Be 0.87988 0.37988 0.00000 1.00000
  Be3 Be 0.37988 0.12012 0.00000 1.00000
  Be4 Be 0.62012 0.87988 0.00000 1.00000
  Rh1 Rh 0.56951 0.71124 0.50000 1.00000
  Rh2 Rh 0.43049 0.28876 0.50000 1.00000
  Rh3 Rh 0.28876 0.56951 0.50000 1.00000
  Rh4 Rh 0.93049 0.21124 0.50000 1.00000
  Rh5 Rh 0.71124 0.43049 0.50000 1.00000
  Rh6 Rh 0.06951 0.78876 0.50000 1.00000
  Rh7 Rh 0.21124 0.06951 0.50000 1.00000
  Rh8 Rh 0.78876 0.93049 0.50000 1.00000
  Rh9 Rh 0.50000 0.00000 0.50000 1.00000
  Rh10 Rh 0.00000 0.50000 0.50000 1.00000
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