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AlFePd6

Alexandria ALEX

Alex-ID: agm005772367 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
AlFePd6
Alex-ID
agm005772367
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
118.46
ų
晶胞参数 a
3.9126
Å
晶胞参数 b
5.5031
Å
晶胞参数 c
5.5031
Å
α 角
91.16
°
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
AlFePd6
Al
1.00 · 12.5%
Fe
1.00 · 12.5%
Pd
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-0.3519
eV/atom
校正后总能量
-46.1805
eV
原始总能量
-46.1805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
7.3499
总磁矩
4.5064
μB

其他信息

原型 ID

ABC6_39_spg65

分解产物

Fe2Pd7 Al3Pd7 AlPd5

计算时间

2023-07-26 22:03:22.327510

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: agm005772367).

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 agm005772367
data_agm005772367
_cell_length_a     3.91257
_cell_length_b     5.50310
_cell_length_c     5.50310
_cell_angle_alpha  91.15980
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.46461
_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
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.73573 0.26427 1.00000
  Pd2 Pd 0.00000 0.26427 0.73573 1.00000
  Pd3 Pd 0.00000 0.76377 0.76377 1.00000
  Pd4 Pd 0.00000 0.23623 0.23623 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
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