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Pr(ZnPt5)2

Alexandria ALEX

Alex-ID: agm003385904 · 空间群: Fmmm (#69)

基础信息

化学式
Pr(ZnPt5)2
Alex-ID
agm003385904
元素数
3
位点数
13
空间群
Fmmm (#69)
晶系
orthorhombic
体积
218.49
ų
晶胞参数 a
5.3092
Å
晶胞参数 b
6.8914
Å
晶胞参数 c
6.9943
Å
α 角
81.59
°
β 角
67.69
°
γ 角
67.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(ZnPt5)2
Pr
1.00 · 7.7%
Zn
2.00 · 15.4%
Pt
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.1250
eV/atom
形成能
-0.3736
eV/atom
校正后总能量
-73.0775
eV
原始总能量
-73.0775
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
9.5324
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

Zn3Pt5 ZnPt3 PrPt5

计算时间

2022-02-12 12:12:49.538344

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: agm003385904).

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 agm003385904
data_agm003385904
_cell_length_a     5.30922
_cell_length_b     6.89143
_cell_length_c     6.99426
_cell_angle_alpha  81.59318
_cell_angle_beta   67.69475
_cell_angle_gamma  67.34359
_cell_volume       218.48839
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.34590 0.64606 0.66214 1.00000
  Pt2 Pt 0.65410 0.35394 0.33786 1.00000
  Pt3 Pt 0.99196 0.35394 0.66214 1.00000
  Pt4 Pt 0.00804 0.64606 0.33786 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Pt7 Pt 0.28110 0.22443 0.21337 1.00000
  Pt8 Pt 0.71890 0.77557 0.78663 1.00000
  Pt9 Pt 0.50553 0.77557 0.21337 1.00000
  Pt10 Pt 0.49447 0.22443 0.78663 1.00000
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