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Fe2Pd4Au3

Alexandria ALEX

Alex-ID: agm005644445 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Pd4Au3
Alex-ID
agm005644445
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
140.96
ų
晶胞参数 a
2.8124
Å
晶胞参数 b
4.8500
Å
晶胞参数 c
11.8137
Å
α 角
112.85
°
β 角
90.00
°
γ 角
106.85
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Pd4Au3
Fe
2.00 · 22.2%
Pd
4.00 · 44.4%
Au
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-0.0318
eV/atom
校正后总能量
-47.8154
eV
原始总能量
-47.8154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
7.1787
总磁矩
7.0603
μB

其他信息

原型 ID

A2B3C4_845_spg12

分解产物

PdAu2 FePd2 Fe

计算时间

2023-06-27 00:04:48.016856

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: agm005644445).

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 agm005644445
data_agm005644445
_cell_length_a     2.81244
_cell_length_b     4.84996
_cell_length_c     11.81372
_cell_angle_alpha  112.84666
_cell_angle_beta   90.00000
_cell_angle_gamma  106.85461
_cell_volume       140.95808
_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 0.66826 0.33652 0.21965 1.00000
  Fe2 Fe 0.33174 0.66348 0.78035 1.00000
  Pd1 Pd 0.32897 0.65794 0.11448 1.00000
  Pd2 Pd 0.99383 0.98765 0.67567 1.00000
  Pd3 Pd 0.00617 0.01235 0.32433 1.00000
  Pd4 Pd 0.67103 0.34206 0.88552 1.00000
  Au1 Au 0.66647 0.33294 0.56313 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.33353 0.66706 0.43687 1.00000
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