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ScInPd6

Alexandria ALEX

Alex-ID: agm069108932 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ScInPd6
Alex-ID
agm069108932
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
521.39
ų
晶胞参数 a
6.9732
Å
晶胞参数 b
6.9732
Å
晶胞参数 c
11.3546
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.21
°

组成

元素组成（原子分数）
组成信息
化学式
ScInPd6
Sc
4.00 · 12.5%
In
4.00 · 12.5%
Pd
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-0.6380
eV/atom
校正后总能量
-181.4491
eV
原始总能量
-181.4491
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
28.9164
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

Sc4InPd15 InPd3

计算时间

2025-03-13 00:17:52

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: agm069108932).

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 agm069108932
data_agm069108932
_cell_length_a     6.97322
_cell_length_b     6.97322
_cell_length_c     11.35463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.20814
_cell_volume       521.39064
_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 0.24815 0.75185 0.00000 1.00000
  Sc2 Sc 0.75185 0.24815 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.25103 1.00000
  Sc4 Sc 0.00000 0.00000 0.74897 1.00000
  In1 In 0.24675 0.75325 0.50000 1.00000
  In2 In 0.75325 0.24675 0.50000 1.00000
  In3 In 0.50000 0.50000 0.25014 1.00000
  In4 In 0.50000 0.50000 0.74986 1.00000
  Pd1 Pd 0.24871 0.75129 0.24748 1.00000
  Pd2 Pd 0.87499 0.62517 0.37378 1.00000
  Pd3 Pd 0.12501 0.37483 0.37378 1.00000
  Pd4 Pd 0.75129 0.24871 0.24748 1.00000
  Pd5 Pd 0.37483 0.12501 0.37378 1.00000
  Pd6 Pd 0.62517 0.87499 0.37378 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
  Pd8 Pd 0.12384 0.37439 0.12393 1.00000
  Pd9 Pd 0.37439 0.12384 0.12393 1.00000
  Pd10 Pd 0.24871 0.75129 0.75252 1.00000
  Pd11 Pd 0.87616 0.62561 0.87607 1.00000
  Pd12 Pd 0.12384 0.37439 0.87607 1.00000
  Pd13 Pd 0.75129 0.24871 0.75252 1.00000
  Pd14 Pd 0.37439 0.12384 0.87607 1.00000
  Pd15 Pd 0.62561 0.87616 0.87607 1.00000
  Pd16 Pd 0.50000 0.50000 0.50000 1.00000
  Pd17 Pd 0.12501 0.37483 0.62622 1.00000
  Pd18 Pd 0.37483 0.12501 0.62622 1.00000
  Pd19 Pd 0.00000 0.00000 0.00000 1.00000
  Pd20 Pd 0.62561 0.87616 0.12393 1.00000
  Pd21 Pd 0.87616 0.62561 0.12393 1.00000
  Pd22 Pd 0.00000 0.00000 0.50000 1.00000
  Pd23 Pd 0.62517 0.87499 0.62622 1.00000
  Pd24 Pd 0.87499 0.62517 0.62622 1.00000
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