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PuZrSc14

Alexandria ALEX

Alex-ID: agm005799861 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PuZrSc14
Alex-ID
agm005799861
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
387.61
ų
晶胞参数 a
6.5096
Å
晶胞参数 b
6.5096
Å
晶胞参数 c
9.1471
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
PuZrSc14
Pu
1.00 · 6.3%
Zr
1.00 · 6.3%
Sc
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0507
eV/atom
形成能
0.0461
eV/atom
校正后总能量
-110.7846
eV
原始总能量
-110.7846
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
31.1096
总磁矩
5.8927
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

ZrSc2 Pu Sc

计算时间

2023-07-19 03:48:16.414795

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: agm005799861).

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 agm005799861
data_agm005799861
_cell_length_a     6.50962
_cell_length_b     6.50962
_cell_length_c     9.14709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01933
_cell_volume       387.60903
_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 0.87502 0.12498 0.00000 1.00000
  Zr1 Zr 0.37499 0.62501 0.00000 1.00000
  Sc1 Sc 0.37493 0.62507 0.50000 1.00000
  Sc2 Sc 0.87507 0.12493 0.50000 1.00000
  Sc3 Sc 0.87501 0.62505 0.00000 1.00000
  Sc4 Sc 0.87495 0.62491 0.50000 1.00000
  Sc5 Sc 0.37495 0.12499 0.00000 1.00000
  Sc6 Sc 0.37509 0.12505 0.50000 1.00000
  Sc7 Sc 0.62291 0.87293 0.75498 1.00000
  Sc8 Sc 0.62291 0.87293 0.24502 1.00000
  Sc9 Sc 0.12707 0.37709 0.75498 1.00000
  Sc10 Sc 0.12707 0.37709 0.24502 1.00000
  Sc11 Sc 0.12728 0.87272 0.75496 1.00000
  Sc12 Sc 0.12728 0.87272 0.24504 1.00000
  Sc13 Sc 0.62273 0.37727 0.75491 1.00000
  Sc14 Sc 0.62273 0.37727 0.24509 1.00000
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