Sm2Si5Ni2Pd

Alexandria ALEX

Alex-ID: agm044953384 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Sm2Si5Ni2Pd

Alex-ID

agm044953384

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

323.36

Å³

晶胞参数 a

8.0442

晶胞参数 b

8.0442

晶胞参数 c

8.0442

α 角

137.57

β 角

105.49

γ 角

89.71

组成

元素组成（原子分数）

组成信息

化学式

Sm2Si5Ni2Pd

4.00 · 20.0%

10.00 · 50.0%

4.00 · 20.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8121

eV/atom

校正后总能量

-122.8589

原始总能量

-122.8589

电子结构

间接带隙

0.0000

直接带隙

0.0337

费米能级态密度

6.5221

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Sm2Si5Pd3 Sm2Si5Ni3

计算时间

2024-12-09 17:09:08

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: agm044953384).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm044953384
data_agm044953384
_cell_length_a     8.04417
_cell_length_b     8.04417
_cell_length_c     8.04417
_cell_angle_alpha  137.56906
_cell_angle_beta   105.48855
_cell_angle_gamma  89.70568
_cell_volume       323.35922
_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 0.89264 0.62889 0.26376 1.00000
  Sm2 Sm 0.36513 0.12889 0.23624 1.00000
  Sm3 Sm 0.10736 0.37111 0.73624 1.00000
  Sm4 Sm 0.63487 0.87111 0.76376 1.00000
  Si1 Si 0.22633 0.88342 0.34291 1.00000
  Si2 Si 0.54050 0.38342 0.15709 1.00000
  Si3 Si 0.77367 0.11658 0.65709 1.00000
  Si4 Si 0.45950 0.61658 0.84291 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.73923 0.48923 0.75000 1.00000
  Si8 Si 0.26077 0.51077 0.25000 1.00000
  Si9 Si 0.26077 0.01077 0.75000 1.00000
  Si10 Si 0.73923 0.98923 0.25000 1.00000
  Ni1 Ni 0.97602 0.86712 0.10890 1.00000
  Ni2 Ni 0.75822 0.36712 0.39110 1.00000
  Ni3 Ni 0.02398 0.13288 0.89110 1.00000
  Ni4 Ni 0.24178 0.63288 0.60890 1.00000
  Pd1 Pd 0.50000 0.25000 0.75000 1.00000
  Pd2 Pd 0.50000 0.75000 0.25000 1.00000

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