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Sm3Y3Au4

Alexandria ALEX

Alex-ID: agm005685133 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Sm3Y3Au4
Alex-ID
agm005685133
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
263.03
ų
晶胞参数 a
3.8456
Å
晶胞参数 b
8.2708
Å
晶胞参数 c
8.2708
Å
α 角
89.13
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Y3Au4
Sm
3.00 · 30.0%
Y
3.00 · 30.0%
Au
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-0.6815
eV/atom
校正后总能量
-53.4838
eV
原始总能量
-53.4838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
11.5248
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Y2Au Sm2Au SmAu

计算时间

2023-06-29 09:17:00.061972

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: agm005685133).

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 agm005685133
data_agm005685133
_cell_length_a     3.84557
_cell_length_b     8.27077
_cell_length_c     8.27077
_cell_angle_alpha  89.13154
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.02819
_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 0.50000 0.83859 0.16141 1.00000
  Sm2 Sm 0.50000 0.33252 0.33839 1.00000
  Sm3 Sm 0.50000 0.66161 0.66748 1.00000
  Y1 Y 0.00000 0.49956 0.00284 1.00000
  Y2 Y 0.00000 0.99716 0.50044 1.00000
  Y3 Y 0.50000 0.16648 0.83352 1.00000
  Au1 Au 0.00000 0.63083 0.36917 1.00000
  Au2 Au 0.00000 0.36581 0.63419 1.00000
  Au3 Au 0.00000 0.87292 0.86548 1.00000
  Au4 Au 0.00000 0.13452 0.12708 1.00000
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