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Pu2ZnPPt6

Alexandria ALEX

Alex-ID: agm004937166 · 空间群: Pmmn (#59)

基础信息

化学式
Pu2ZnPPt6
Alex-ID
agm004937166
元素数
4
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
390.37
ų
晶胞参数 a
5.5496
Å
晶胞参数 b
8.1802
Å
晶胞参数 c
8.5991
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
Pu2ZnPPt6
Pu
4.00 · 20.0%
Zn
2.00 · 10.0%
P
2.00 · 10.0%
Pt
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1348
eV/atom
形成能
-0.6149
eV/atom
校正后总能量
-156.0588
eV
原始总能量
-156.0588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
61.1227
总磁矩
21.1975
μB

其他信息

原型 ID

ABC2D6_519_spg59

分解产物

PuPPt3 ZnPt PuPt2

计算时间

2022-08-01 14:21:22.981940

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: agm004937166).

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 agm004937166
data_agm004937166
_cell_length_a     5.54961
_cell_length_b     8.18022
_cell_length_c     8.59911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.37388
_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 0.50000 0.72452 0.26861 1.00000
  Pu2 Pu 0.00000 0.27548 0.76861 1.00000
  Pu3 Pu 0.50000 0.72452 0.73139 1.00000
  Pu4 Pu 0.00000 0.27548 0.23139 1.00000
  Zn1 Zn 0.00000 0.71547 0.50000 1.00000
  Zn2 Zn 0.50000 0.28453 0.00000 1.00000
  P1 P 0.50000 0.23462 0.50000 1.00000
  P2 P 0.00000 0.76538 0.00000 1.00000
  Pt1 Pt 0.50000 0.11390 0.25305 1.00000
  Pt2 Pt 0.50000 0.11390 0.74695 1.00000
  Pt3 Pt 0.00000 0.88610 0.24695 1.00000
  Pt4 Pt 0.00000 0.88610 0.75305 1.00000
  Pt5 Pt 0.24778 0.98638 0.50000 1.00000
  Pt6 Pt 0.75222 0.98638 0.50000 1.00000
  Pt7 Pt 0.24553 0.45783 0.50000 1.00000
  Pt8 Pt 0.75447 0.45783 0.50000 1.00000
  Pt9 Pt 0.74553 0.54217 0.00000 1.00000
  Pt10 Pt 0.25447 0.54217 0.00000 1.00000
  Pt11 Pt 0.25222 0.01362 0.00000 1.00000
  Pt12 Pt 0.74778 0.01362 0.00000 1.00000
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