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Sm3Y2Sn3

Alexandria ALEX

Alex-ID: agm009459898 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Sm3Y2Sn3
Alex-ID
agm009459898
元素数
3
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
476.96
ų
晶胞参数 a
9.0989
Å
晶胞参数 b
9.0989
Å
晶胞参数 c
6.6523
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Y2Sn3
Sm
6.00 · 37.5%
Y
4.00 · 25.0%
Sn
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7402
eV/atom
校正后总能量
-90.0533
eV
原始总能量
-90.0533
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
14.4820
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_157_spg193

分解产物

Sm3Y2Sn3

计算时间

2024-04-11 01:18:11.423610

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: agm009459898).

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 agm009459898
data_agm009459898
_cell_length_a     9.09888
_cell_length_b     9.09888
_cell_length_c     6.65228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       476.95516
_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 0.24038 0.24038 0.25000 1.00000
  Sm2 Sm 0.75962 0.00000 0.25000 1.00000
  Sm3 Sm 0.00000 0.75962 0.25000 1.00000
  Sm4 Sm 0.75962 0.75962 0.75000 1.00000
  Sm5 Sm 0.24038 0.00000 0.75000 1.00000
  Sm6 Sm 0.00000 0.24038 0.75000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.66667 0.33333 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Sn1 Sn 0.60303 0.60303 0.25000 1.00000
  Sn2 Sn 0.39697 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.39697 0.25000 1.00000
  Sn4 Sn 0.39697 0.39697 0.75000 1.00000
  Sn5 Sn 0.60303 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.60303 0.75000 1.00000
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