Sn3PtAu

Alexandria ALEX

Alex-ID: agm005803489 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Sn3PtAu

Alex-ID

agm005803489

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

463.43

Å³

晶胞参数 a

6.6175

晶胞参数 b

6.9241

晶胞参数 c

11.9382

α 角

103.45

β 角

90.01

γ 角

118.53

组成

元素组成（原子分数）

组成信息

化学式

Sn3PtAu

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0520

eV/atom

形成能

-0.2864

eV/atom

校正后总能量

-91.2244

原始总能量

-91.2243

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

8.2392

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC3_4875_spg15

分解产物

Sn2Pt SnAu

计算时间

2023-07-08 03:16:55.148532

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: agm005803489).

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 agm005803489
data_agm005803489
_cell_length_a     6.61746
_cell_length_b     6.92406
_cell_length_c     11.93823
_cell_angle_alpha  103.44760
_cell_angle_beta   90.01478
_cell_angle_gamma  118.52768
_cell_volume       463.43241
_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
  Sn1 Sn 0.09924 0.40463 0.88465 1.00000
  Sn2 Sn 0.69462 0.59559 0.61518 1.00000
  Sn3 Sn 0.90076 0.59537 0.11535 1.00000
  Sn4 Sn 0.30538 0.40441 0.38482 1.00000
  Sn5 Sn 0.27328 0.70895 0.70598 1.00000
  Sn6 Sn 0.56480 0.29163 0.79404 1.00000
  Sn7 Sn 0.72672 0.29105 0.29402 1.00000
  Sn8 Sn 0.43520 0.70837 0.20596 1.00000
  Sn9 Sn 0.68386 0.93105 0.97101 1.00000
  Sn10 Sn 0.75277 0.06902 0.52908 1.00000
  Sn11 Sn 0.24723 0.93098 0.47092 1.00000
  Sn12 Sn 0.31614 0.06895 0.02899 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.25984 0.99992 0.24995 1.00000
  Pt4 Pt 0.74016 0.00008 0.75005 1.00000
  Au1 Au 0.95623 0.74979 0.85069 1.00000
  Au2 Au 0.20680 0.25069 0.64911 1.00000
  Au3 Au 0.04377 0.25021 0.14931 1.00000
  Au4 Au 0.79320 0.74931 0.35089 1.00000

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