导航

HEAS Data Platform · 材料科学计算数据库

Sc3Sn3Pd2Ru

Alexandria ALEX

Alex-ID: agm034755538 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Sc3Sn3Pd2Ru
Alex-ID
agm034755538
元素数
4
位点数
18
空间群
P-6 (#174)
晶系
hexagonal
体积
348.41
ų
晶胞参数 a
7.6754
Å
晶胞参数 b
7.6754
Å
晶胞参数 c
6.8291
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc3Sn3Pd2Ru
Sc
6.00 · 33.3%
Sn
6.00 · 33.3%
Pd
4.00 · 22.2%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0071
eV/atom
形成能
-0.7802
eV/atom
校正后总能量
-115.3734
eV
原始总能量
-115.3734
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
5.3709
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_125_spg1

分解产物

Sc3Sn3Pd2Ru

计算时间

2024-12-12 00:35:04

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: agm034755538).

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 agm034755538
data_agm034755538
_cell_length_a     7.67538
_cell_length_b     7.67538
_cell_length_c     6.82907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       348.41077
_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 0.73440 0.04530 0.00000 1.00000
  Sc2 Sc 0.31090 0.26560 0.00000 1.00000
  Sc3 Sc 0.95470 0.68910 0.00000 1.00000
  Sc4 Sc 0.31092 0.26557 0.50000 1.00000
  Sc5 Sc 0.73443 0.04535 0.50000 1.00000
  Sc6 Sc 0.95465 0.68908 0.50000 1.00000
  Sn1 Sn 0.61165 0.65935 0.75000 1.00000
  Sn2 Sn 0.04771 0.38835 0.75000 1.00000
  Sn3 Sn 0.34065 0.95229 0.75000 1.00000
  Sn4 Sn 0.61165 0.65935 0.25000 1.00000
  Sn5 Sn 0.04771 0.38835 0.25000 1.00000
  Sn6 Sn 0.34065 0.95229 0.25000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
  Pd3 Pd 0.66667 0.33333 0.75036 1.00000
  Pd4 Pd 0.66667 0.33333 0.24964 1.00000
  Ru1 Ru 0.00000 0.00000 0.25004 1.00000
  Ru2 Ru 0.00000 0.00000 0.74996 1.00000
获取直接链接