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FePbAu2

Alexandria ALEX

Alex-ID: agm002829474 · 空间群: I-42d (#122)

基础信息

化学式
FePbAu2
Alex-ID
agm002829474
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
155.31
ų
晶胞参数 a
3.8901
Å
晶胞参数 b
3.8901
Å
晶胞参数 c
10.6249
Å
α 角
79.45
°
β 角
79.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FePbAu2
Pb
2.00 · 25.0%
Au
4.00 · 50.0%
Fe
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6279
eV/atom
形成能
0.5719
eV/atom
校正后总能量
-32.8765
eV
原始总能量
-32.8765
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
11.4641
总磁矩
-0.1886
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

PbAu2 Fe

计算时间

2016-03-15 05:54:59

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: agm002829474).

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 agm002829474
data_agm002829474
_cell_length_a     3.89012
_cell_length_b     3.89012
_cell_length_c     10.62492
_cell_angle_alpha  79.45161
_cell_angle_beta   79.45161
_cell_angle_gamma  90.00000
_cell_volume       155.30542
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.61475 0.12500 0.25000 1.00000
  Au2 Au 0.13525 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.38525 0.75000 1.00000
  Au4 Au 0.87500 0.86475 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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