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SmCuSi2Pd

Alexandria ALEX

Alex-ID: agm005018564 · 空间群: I-4m2 (#119)

基础信息

化学式
SmCuSi2Pd
Alex-ID
agm005018564
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
85.16
ų
晶胞参数 a
4.1060
Å
晶胞参数 b
4.1060
Å
晶胞参数 c
5.8262
Å
α 角
110.63
°
β 角
110.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmCuSi2Pd
Sm
1.00 · 20.0%
Cu
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-0.7601
eV/atom
校正后总能量
-28.7226
eV
原始总能量
-28.7226
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2013
eV
费米能级态密度
2.4220
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Sm2CuSi4Pd3 Sm(CuSi)2

计算时间

2022-07-05 03:15:41.652740

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: agm005018564).

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 agm005018564
data_agm005018564
_cell_length_a     4.10595
_cell_length_b     4.10595
_cell_length_c     5.82619
_cell_angle_alpha  110.63235
_cell_angle_beta   110.63235
_cell_angle_gamma  90.00000
_cell_volume       85.15821
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61717 0.61717 0.23435 1.00000
  Si2 Si 0.38283 0.38283 0.76565 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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