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FeSiPd6

Alexandria ALEX

Alex-ID: agm003763752 · 空间群: R-3 (#148)

基础信息

化学式
FeSiPd6
Alex-ID
agm003763752
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
122.40
ų
晶胞参数 a
6.6730
Å
晶胞参数 b
6.6883
Å
晶胞参数 c
4.9757
Å
α 角
48.14
°
β 角
48.11
°
γ 角
67.32
°

组成

元素组成(原子分数)
组成信息
化学式
FeSiPd6
Fe
1.00 · 12.5%
Si
1.00 · 12.5%
Pd
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1355
eV/atom
形成能
-0.2138
eV/atom
校正后总能量
-46.7528
eV
原始总能量
-46.7528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
5.1085
总磁矩
3.5847
μB

其他信息

原型 ID

ABC6_227_spg2

分解产物

Fe2Pd7 SiPd3 FePd2

计算时间

2022-04-20 07:05:01.527405

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: agm003763752).

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 agm003763752
data_agm003763752
_cell_length_a     6.67296
_cell_length_b     6.68825
_cell_length_c     4.97567
_cell_angle_alpha  48.14329
_cell_angle_beta   48.10735
_cell_angle_gamma  67.32291
_cell_volume       122.39860
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.94980 0.41243 0.87607 1.00000
  Pd2 Pd 0.76103 0.05195 0.77287 1.00000
  Pd3 Pd 0.41279 0.23912 0.30026 1.00000
  Pd4 Pd 0.23897 0.94805 0.22713 1.00000
  Pd5 Pd 0.05020 0.58757 0.12393 1.00000
  Pd6 Pd 0.58721 0.76088 0.69974 1.00000
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