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PrMn2Pt3

Alexandria ALEX

Alex-ID: agm040534569 · 空间群: Cmmm (#65)

基础信息

化学式
PrMn2Pt3
Alex-ID
agm040534569
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
110.99
ų
晶胞参数 a
5.4272
Å
晶胞参数 b
5.4272
Å
晶胞参数 c
4.3789
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.62
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn2Pt3
Pr
1.00 · 16.7%
Mn
2.00 · 33.3%
Pt
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0606
eV/atom
形成能
-0.5696
eV/atom
校正后总能量
-44.8050
eV
原始总能量
-44.8050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
5.5353
总磁矩
7.6458
μB

其他信息

原型 ID

AB2C3_495_spg1

分解产物

Mn3Pt Mn2Pt Pr15Pt32

计算时间

2024-09-13 13:40:46.674081

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: agm040534569).

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 agm040534569
data_agm040534569
_cell_length_a     5.42717
_cell_length_b     5.42717
_cell_length_c     4.37886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.62003
_cell_volume       110.99178
_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
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.67940 0.32060 0.00000 1.00000
  Pt2 Pt 0.32060 0.67940 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
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