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ScAl5Pd6

Alexandria ALEX

Alex-ID: agm006110108 · 空间群: Cmmm (#65)

基础信息

化学式
ScAl5Pd6
Alex-ID
agm006110108
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
181.74
ų
晶胞参数 a
4.3777
Å
晶胞参数 b
6.3578
Å
晶胞参数 c
6.8927
Å
α 角
90.00
°
β 角
108.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScAl5Pd6
Sc
1.00 · 8.3%
Al
5.00 · 41.7%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0320
eV/atom
形成能
-0.8869
eV/atom
校正后总能量
-66.8589
eV
原始总能量
-66.8589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
4.3918
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

ScAlPd2 AlPd

计算时间

2023-08-17 03:08:49.342959

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: agm006110108).

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 agm006110108
data_agm006110108
_cell_length_a     4.37768
_cell_length_b     6.35781
_cell_length_c     6.89273
_cell_angle_alpha  90.00002
_cell_angle_beta   108.67470
_cell_angle_gamma  90.00000
_cell_volume       181.74130
_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 0.00000 0.00000 1.00000
  Al1 Al 0.66334 0.50000 0.32652 1.00000
  Al2 Al 0.33183 0.00000 0.66439 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.66817 1.00000 0.33561 1.00000
  Al5 Al 0.33666 0.50000 0.67348 1.00000
  Pd1 Pd 0.82844 0.74199 0.65762 1.00000
  Pd2 Pd 0.82844 0.25801 0.65762 1.00000
  Pd3 Pd 0.50000 0.26223 1.00000 1.00000
  Pd4 Pd 0.50000 0.73777 0.00000 1.00000
  Pd5 Pd 0.17156 0.74199 0.34238 1.00000
  Pd6 Pd 0.17156 0.25801 0.34238 1.00000
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