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Pm3Fe2Pt7

Alexandria ALEX

Alex-ID: agm024757349 · 空间群: R-3m (#166)

基础信息

化学式
Pm3Fe2Pt7
Alex-ID
agm024757349
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
223.54
ų
晶胞参数 a
5.4510
Å
晶胞参数 b
5.4510
Å
晶胞参数 c
9.2408
Å
α 角
72.87
°
β 角
107.13
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Fe2Pt7
Pm
3.00 · 25.0%
Fe
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-0.7893
eV/atom
校正后总能量
-83.2648
eV
原始总能量
-83.2648
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
9.2797
总磁矩
5.8312
μB

其他信息

原型 ID

A2B3C7_313_spg12

分解产物

PmPt3 PmPt2 Fe

计算时间

2025-05-16 03:53:37

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: agm024757349).

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 agm024757349
data_agm024757349
_cell_length_a     5.45099
_cell_length_b     5.45099
_cell_length_c     9.24079
_cell_angle_alpha  72.87180
_cell_angle_beta   107.12820
_cell_angle_gamma  120.03497
_cell_volume       223.54228
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.13834 0.86166 0.91524 1.00000
  Pm3 Pm 0.86166 0.13834 0.08476 1.00000
  Fe1 Fe 0.33213 0.66787 0.49796 1.00000
  Fe2 Fe 0.66787 0.33213 0.50204 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.07805 0.42024 0.73802 1.00000
  Pt3 Pt 0.57976 0.92195 0.73802 1.00000
  Pt4 Pt 0.57941 0.42059 0.73737 1.00000
  Pt5 Pt 0.92195 0.57976 0.26198 1.00000
  Pt6 Pt 0.42059 0.57941 0.26263 1.00000
  Pt7 Pt 0.42024 0.07805 0.26198 1.00000
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