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Fe2CoPt

Alexandria ALEX

Alex-ID: agm005652783 · 空间群: Pmma (#51)

基础信息

化学式
Fe2CoPt
Alex-ID
agm005652783
元素数
3
位点数
8
空间群
Pmma (#51)
晶系
orthorhombic
体积
102.32
ų
晶胞参数 a
4.5338
Å
晶胞参数 b
2.6550
Å
晶胞参数 c
8.5001
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2CoPt
Fe
4.00 · 50.0%
Co
2.00 · 25.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1051
eV/atom
形成能
-0.0267
eV/atom
校正后总能量
-60.4880
eV
原始总能量
-60.4880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
8.4791
总磁矩
14.6596
μB

其他信息

原型 ID

ABC2_3075_spg7

分解产物

Fe5Co3 Fe5CoPt6 Fe4Co3

计算时间

2023-07-12 00:24:41.873288

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: agm005652783).

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 agm005652783
data_agm005652783
_cell_length_a     4.53377
_cell_length_b     2.65495
_cell_length_c     8.50014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       102.31571
_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 0.85152 0.50000 0.25000 1.00000
  Fe2 Fe 0.14848 0.50000 0.75000 1.00000
  Fe3 Fe 0.67750 0.00000 0.75000 1.00000
  Fe4 Fe 0.32250 0.00000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
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