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PuSc(AgO4)2

Alexandria ALEX

Alex-ID: agm004887969 · 空间群: I-4m2 (#119)

基础信息

化学式
PuSc(AgO4)2
Alex-ID
agm004887969
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
162.38
ų
晶胞参数 a
5.9761
Å
晶胞参数 b
5.9761
Å
晶胞参数 c
5.9761
Å
α 角
113.19
°
β 角
113.19
°
γ 角
102.27
°

组成

元素组成(原子分数)
组成信息
化学式
PuSc(AgO4)2
Pu
1.00 · 8.3%
Sc
1.00 · 8.3%
Ag
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3107
eV/atom
形成能
-1.7379
eV/atom
校正后总能量
-86.8861
eV
原始总能量
-81.2678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
5.3082
总磁矩
0.0146
μB

其他信息

原型 ID

ABC2D8_296_spg119

分解产物

AgO5 PuAgO4 Sc2O3 AgO

计算时间

2023-01-07 18:15:56.889575

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: agm004887969).

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 agm004887969
data_agm004887969
_cell_length_a     5.97608
_cell_length_b     5.97608
_cell_length_c     5.97608
_cell_angle_alpha  113.18860
_cell_angle_beta   113.18860
_cell_angle_gamma  102.26784
_cell_volume       162.38239
_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
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  O1 O 0.30987 0.01546 0.29441 1.00000
  O2 O 0.28180 0.46502 0.18322 1.00000
  O3 O 0.28180 0.09858 0.81678 1.00000
  O4 O 0.72105 0.01546 0.70559 1.00000
  O5 O 0.90142 0.71820 0.18322 1.00000
  O6 O 0.98454 0.27895 0.29441 1.00000
  O7 O 0.98454 0.69013 0.70559 1.00000
  O8 O 0.53498 0.71820 0.81678 1.00000
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