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Fe2Pd4Pt

Alexandria ALEX

Alex-ID: agm024753228 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Pd4Pt
Alex-ID
agm024753228
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
102.84
ų
晶胞参数 a
4.7088
Å
晶胞参数 b
4.7088
Å
晶胞参数 c
6.2250
Å
α 角
81.26
°
β 角
98.74
°
γ 角
130.91
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Pd4Pt
Fe
2.00 · 28.6%
Pd
4.00 · 57.1%
Pt
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.1088
eV/atom
校正后总能量
-44.5463
eV
原始总能量
-44.5463
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
6.1482
总磁矩
7.9975
μB

其他信息

原型 ID

AB2C4_176_spg12

分解产物

Fe2Pd7 Fe2Pd2Pt Fe4PdPt5

计算时间

2025-06-22 12:21:13

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: agm024753228).

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 agm024753228
data_agm024753228
_cell_length_a     4.70877
_cell_length_b     4.70877
_cell_length_c     6.22498
_cell_angle_alpha  81.25792
_cell_angle_beta   98.74208
_cell_angle_gamma  130.91486
_cell_volume       102.83599
_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
  Fe1 Fe 0.28889 0.71111 0.34920 1.00000
  Fe2 Fe 0.71111 0.28889 0.65080 1.00000
  Pd1 Pd 0.42112 0.57888 0.76892 1.00000
  Pd2 Pd 0.57888 0.42112 0.23108 1.00000
  Pd3 Pd 0.85706 0.14294 0.07151 1.00000
  Pd4 Pd 0.14294 0.85706 0.92849 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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