Pr2MnSi5Pt2

Alexandria ALEX

Alex-ID: agm045481672 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Pr2MnSi5Pt2

Alex-ID

agm045481672

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

347.31

Å³

晶胞参数 a

8.2530

晶胞参数 b

8.2530

晶胞参数 c

8.2530

α 角

137.90

β 角

105.48

γ 角

89.50

组成

元素组成（原子分数）

组成信息

化学式

Pr2MnSi5Pt2

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0278

eV/atom

形成能

-0.8619

eV/atom

校正后总能量

-133.2945

原始总能量

-133.2944

电子结构

间接带隙

0.0000

直接带隙

0.0147

费米能级态密度

8.7389

总磁矩

1.6010

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

PrSi2Pt MnSi

计算时间

2024-10-16 09:26:56.895816

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: agm045481672).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm045481672
data_agm045481672
_cell_length_a     8.25303
_cell_length_b     8.25303
_cell_length_c     8.25303
_cell_angle_alpha  137.89607
_cell_angle_beta   105.47843
_cell_angle_gamma  89.49548
_cell_volume       347.30960
_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 0.39381 0.62859 0.76521 1.00000
  Pr2 Pr 0.86338 0.12859 0.73479 1.00000
  Pr3 Pr 0.60619 0.37141 0.23479 1.00000
  Pr4 Pr 0.13662 0.87141 0.26521 1.00000
  Mn1 Mn 0.00000 0.25000 0.25000 1.00000
  Mn2 Mn 0.00000 0.75000 0.75000 1.00000
  Si1 Si 0.75406 0.89828 0.85577 1.00000
  Si2 Si 0.04251 0.39828 0.64423 1.00000
  Si3 Si 0.24594 0.10172 0.14423 1.00000
  Si4 Si 0.95749 0.60172 0.35577 1.00000
  Si5 Si 0.50000 0.75000 0.25000 1.00000
  Si6 Si 0.50000 0.25000 0.75000 1.00000
  Si7 Si 0.22009 0.47009 0.25000 1.00000
  Si8 Si 0.77991 0.52991 0.75000 1.00000
  Si9 Si 0.77991 0.02991 0.25000 1.00000
  Si10 Si 0.22009 0.97009 0.75000 1.00000
  Pt1 Pt 0.47164 0.86062 0.61102 1.00000
  Pt2 Pt 0.24961 0.36062 0.88898 1.00000
  Pt3 Pt 0.52836 0.13938 0.38898 1.00000
  Pt4 Pt 0.75039 0.63938 0.11102 1.00000

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