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FePd4Pt7

Alexandria ALEX

Alex-ID: agm066041258 · 空间群: P-1 (#2)

基础信息

化学式
FePd4Pt7
Alex-ID
agm066041258
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
184.26
ų
晶胞参数 a
5.5965
Å
晶胞参数 b
6.2424
Å
晶胞参数 c
6.2145
Å
α 角
95.66
°
β 角
103.02
°
γ 角
116.52
°

组成

元素组成(原子分数)
组成信息
化学式
FePd4Pt7
Fe
1.00 · 8.3%
Pd
4.00 · 33.3%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-0.0625
eV/atom
校正后总能量
-72.5998
eV
原始总能量
-72.5998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
17.8694
总磁矩
6.0941
μB

其他信息

原型 ID

AB4C7_523_spg2

分解产物

FePd2Pt5 Fe(Pd3Pt)2 Pd2Pt3

计算时间

2025-01-17 22:44:07

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: agm066041258).

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 agm066041258
data_agm066041258
_cell_length_a     5.59651
_cell_length_b     6.24244
_cell_length_c     6.21445
_cell_angle_alpha  95.66142
_cell_angle_beta   103.02159
_cell_angle_gamma  116.51935
_cell_volume       184.25867
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.49958 0.33412 0.33041 1.00000
  Pd2 Pd 0.50042 0.66588 0.66959 1.00000
  Pd3 Pd 0.75235 0.16757 0.66863 1.00000
  Pd4 Pd 0.24765 0.83243 0.33137 1.00000
  Pt1 Pt 0.75306 0.50593 0.99826 1.00000
  Pt2 Pt 0.24694 0.49407 0.00174 1.00000
  Pt3 Pt 0.00342 0.67530 0.67312 1.00000
  Pt4 Pt 0.99658 0.32470 0.32688 1.00000
  Pt5 Pt 0.24599 0.16392 0.67148 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.75401 0.83608 0.32852 1.00000
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