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Fe4Pd2Pt5

Alexandria ALEX

Alex-ID: agm005668367 · 空间群: C2/m (#12)

基础信息

化学式
Fe4Pd2Pt5
Alex-ID
agm005668367
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
169.65
ų
晶胞参数 a
4.1701
Å
晶胞参数 b
4.9685
Å
晶胞参数 c
9.0718
Å
α 角
111.35
°
β 角
103.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe4Pd2Pt5
Fe
4.00 · 36.4%
Pd
2.00 · 18.2%
Pt
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2393
eV/atom
形成能
0.0433
eV/atom
校正后总能量
-74.2004
eV
原始总能量
-74.2004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
9.2955
总磁矩
14.7891
μB

其他信息

原型 ID

A2B4C5_423_spg12

分解产物

Fe2Pd7 Fe3PdPt4 Fe4PdPt5

计算时间

2023-06-21 13:28:19.498296

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: agm005668367).

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 agm005668367
data_agm005668367
_cell_length_a     4.17012
_cell_length_b     4.96852
_cell_length_c     9.07175
_cell_angle_alpha  111.34580
_cell_angle_beta   103.28771
_cell_angle_gamma  89.99997
_cell_volume       169.65257
_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 0.28332 0.45152 0.56664 1.00000
  Fe2 Fe 0.03380 0.76277 0.06760 1.00000
  Fe3 Fe 0.71668 0.54848 0.43336 1.00000
  Fe4 Fe 0.96620 0.23723 0.93240 1.00000
  Pd1 Pd 0.41676 0.39539 0.83353 1.00000
  Pd2 Pd 0.58324 0.60460 0.16647 1.00000
  Pt1 Pt 0.87557 0.71064 0.75114 1.00000
  Pt2 Pt 0.12443 0.28936 0.24886 1.00000
  Pt3 Pt 0.80203 0.11957 0.60407 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.19797 0.88043 0.39593 1.00000
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