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SmEr3Sn2

Alexandria ALEX

Alex-ID: agm003425762 · 空间群: C2/m (#12)

基础信息

化学式
SmEr3Sn2
Alex-ID
agm003425762
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
353.16
ų
晶胞参数 a
4.5451
Å
晶胞参数 b
10.3661
Å
晶胞参数 c
9.4661
Å
α 角
124.75
°
β 角
90.00
°
γ 角
102.66
°

组成

元素组成(原子分数)
组成信息
化学式
SmEr3Sn2
Sm
2.00 · 16.7%
Er
6.00 · 50.0%
Sn
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1482
eV/atom
形成能
-0.4888
eV/atom
校正后总能量
-58.7007
eV
原始总能量
-58.7007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
13.3591
总磁矩
0.4581
μB

其他信息

原型 ID

AB2C3_846_spg12

分解产物

SmEr8 Er5Sn3 Sm3Er2Sn3

计算时间

2022-02-14 19:56:48.130976

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: agm003425762).

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 agm003425762
data_agm003425762
_cell_length_a     4.54511
_cell_length_b     10.36609
_cell_length_c     9.46611
_cell_angle_alpha  124.75158
_cell_angle_beta   90.00000
_cell_angle_gamma  102.66380
_cell_volume       353.15904
_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 0.88574 0.77148 0.90321 1.00000
  Sm2 Sm 0.11426 0.22852 0.09679 1.00000
  Er1 Er 0.30778 0.61555 0.50436 1.00000
  Er2 Er 0.94422 0.88845 0.57796 1.00000
  Er3 Er 0.64437 0.28875 0.80586 1.00000
  Er4 Er 0.35563 0.71125 0.19414 1.00000
  Er5 Er 0.05578 0.11155 0.42204 1.00000
  Er6 Er 0.69222 0.38445 0.49564 1.00000
  Sn1 Sn 0.48998 0.97996 0.83371 1.00000
  Sn2 Sn 0.51002 0.02004 0.16629 1.00000
  Sn3 Sn 0.75647 0.51294 0.22685 1.00000
  Sn4 Sn 0.24353 0.48706 0.77315 1.00000
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