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Sm3Al3Au8

Alexandria ALEX

Alex-ID: agm005688310 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm3Al3Au8
Alex-ID
agm005688310
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
287.04
ų
晶胞参数 a
4.6353
Å
晶胞参数 b
8.6060
Å
晶胞参数 c
8.4675
Å
α 角
63.75
°
β 角
74.11
°
γ 角
74.38
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Al3Au8
Sm
3.00 · 21.4%
Al
3.00 · 21.4%
Au
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7108
eV/atom
校正后总能量
-61.5776
eV
原始总能量
-61.5776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
6.7649
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Sm3Al3Au8

计算时间

2023-06-29 09:36:42.985572

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: agm005688310).

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 agm005688310
data_agm005688310
_cell_length_a     4.63526
_cell_length_b     8.60598
_cell_length_c     8.46747
_cell_angle_alpha  63.75064
_cell_angle_beta   74.11488
_cell_angle_gamma  74.37712
_cell_volume       287.03943
_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 0.29283 0.72854 0.68581 1.00000
  Sm2 Sm 0.70717 0.27146 0.31419 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66738 0.67070 0.99454 1.00000
  Al3 Al 0.33262 0.32930 0.00546 1.00000
  Au1 Au 0.12867 0.16176 0.58090 1.00000
  Au2 Au 0.87133 0.83824 0.41910 1.00000
  Au3 Au 0.85725 0.43225 0.85325 1.00000
  Au4 Au 0.14275 0.56775 0.14675 1.00000
  Au5 Au 0.50838 0.65981 0.32343 1.00000
  Au6 Au 0.49162 0.34019 0.67657 1.00000
  Au7 Au 0.35231 0.03556 0.25981 1.00000
  Au8 Au 0.64769 0.96444 0.74019 1.00000
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