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SmSi2Sn2Pt7

Alexandria ALEX

Alex-ID: agm004591103 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
SmSi2Sn2Pt7
Alex-ID
agm004591103
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
239.65
ų
晶胞参数 a
3.9646
Å
晶胞参数 b
3.9646
Å
晶胞参数 c
15.4934
Å
α 角
82.78
°
β 角
82.78
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
SmSi2Sn2Pt7
Sm
1.00 · 8.3%
Si
2.00 · 16.7%
Sn
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1704
eV/atom
形成能
-0.6337
eV/atom
校正后总能量
-73.7958
eV
原始总能量
-73.7958
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
3.0817
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_158_spg139

分解产物

Sm3Si11Pt23 SmSiPt3 Sm4SiPt12 SnPt

计算时间

2022-06-26 05:17:34.852525

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: agm004591103).

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 agm004591103
data_agm004591103
_cell_length_a     3.96464
_cell_length_b     3.96464
_cell_length_c     15.49338
_cell_angle_alpha  82.77664
_cell_angle_beta   82.77664
_cell_angle_gamma  90.02728
_cell_volume       239.64782
_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
  Si1 Si 0.61738 0.61738 0.76110 1.00000
  Si2 Si 0.38262 0.38262 0.23890 1.00000
  Sn1 Sn 0.78940 0.78940 0.42282 1.00000
  Sn2 Sn 0.21060 0.21060 0.57718 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30407 0.30407 0.39225 1.00000
  Pt3 Pt 0.69593 0.69593 0.60775 1.00000
  Pt4 Pt 0.92625 0.42634 0.15026 1.00000
  Pt5 Pt 0.42634 0.92625 0.15026 1.00000
  Pt6 Pt 0.57366 0.07375 0.84974 1.00000
  Pt7 Pt 0.07375 0.57366 0.84974 1.00000
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