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Sm3Si4Au7

Alexandria ALEX

Alex-ID: agm005696451 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm3Si4Au7
Alex-ID
agm005696451
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
273.02
ų
晶胞参数 a
4.3517
Å
晶胞参数 b
8.3585
Å
晶胞参数 c
8.4437
Å
α 角
69.51
°
β 角
75.07
°
γ 角
74.91
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Si4Au7
Sm
3.00 · 21.4%
Si
4.00 · 28.6%
Au
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-0.5971
eV/atom
校正后总能量
-67.1636
eV
原始总能量
-67.1636
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0873
eV
费米能级态密度
5.9598
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Sm14Au51 Sm(SiAu)2 Sm3(SiAu)4

计算时间

2023-06-29 17:31:09.156555

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: agm005696451).

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 agm005696451
data_agm005696451
_cell_length_a     4.35165
_cell_length_b     8.35854
_cell_length_c     8.44369
_cell_angle_alpha  69.50770
_cell_angle_beta   75.06715
_cell_angle_gamma  74.91143
_cell_volume       273.02208
_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 0.31339 0.18637 0.18684 1.00000
  Sm2 Sm 0.68661 0.81363 0.81316 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66406 0.45171 0.22017 1.00000
  Si2 Si 0.33594 0.54829 0.77983 1.00000
  Si3 Si 0.87870 0.90356 0.33903 1.00000
  Si4 Si 0.12130 0.09644 0.66097 1.00000
  Au1 Au 0.31962 0.82567 0.53510 1.00000
  Au2 Au 0.49292 0.22639 0.78778 1.00000
  Au3 Au 0.84308 0.40066 0.91318 1.00000
  Au4 Au 0.68038 0.17433 0.46490 1.00000
  Au5 Au 0.15692 0.59934 0.08682 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50708 0.77361 0.21222 1.00000
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