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Sc2Al9Pd5

Alexandria ALEX

Alex-ID: agm007976409 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Sc2Al9Pd5
Alex-ID
agm007976409
元素数
3
位点数
16
空间群
I4/mmm (#139)
晶系
tetragonal
体积
256.80
ų
晶胞参数 a
7.9680
Å
晶胞参数 b
7.9680
Å
晶胞参数 c
7.9680
Å
α 角
134.08
°
β 角
134.08
°
γ 角
66.96
°

组成

元素组成（原子分数）
组成信息
化学式
Sc2Al9Pd5
Sc
2.00 · 12.5%
Al
9.00 · 56.3%
Pd
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
-0.6874
eV/atom
校正后总能量
-83.3357
eV
原始总能量
-83.3357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1537
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C9_9_spg139

分解产物

Sc4(Al8Pd3)3 ScAl2Pd AlPd

计算时间

2024-03-02 23:59:53.352898

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: agm007976409).

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 agm007976409
data_agm007976409
_cell_length_a     7.96800
_cell_length_b     7.96800
_cell_length_c     7.96800
_cell_angle_alpha  134.08291
_cell_angle_beta   134.08291
_cell_angle_gamma  66.95854
_cell_volume       256.79836
_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
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.13959 0.13959 0.56366 1.00000
  Al2 Al 0.42407 0.86041 0.00000 1.00000
  Al3 Al 0.57593 0.57593 0.43634 1.00000
  Al4 Al 0.57593 0.13959 0.00000 1.00000
  Al5 Al 0.86041 0.86041 0.43634 1.00000
  Al6 Al 0.42407 0.42407 0.56366 1.00000
  Al7 Al 0.86041 0.42407 0.00000 1.00000
  Al8 Al 0.00000 0.00000 0.00000 1.00000
  Al9 Al 0.13959 0.57593 0.00000 1.00000
  Pd1 Pd 0.80006 0.80006 0.00000 1.00000
  Pd2 Pd 0.19994 0.19994 0.00000 1.00000
  Pd3 Pd 0.75000 0.25000 0.50000 1.00000
  Pd4 Pd 0.25000 0.75000 0.50000 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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