SmCo3Sn5

Alexandria ALEX

Alex-ID: agm072615554 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

SmCo3Sn5

Alex-ID

agm072615554

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

188.98

Å³

晶胞参数 a

5.1946

晶胞参数 b

5.1946

晶胞参数 c

8.0868

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

SmCo3Sn5

1.00 · 11.1%

3.00 · 33.3%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.1937

eV/atom

形成能

-0.0903

eV/atom

校正后总能量

-46.9222

原始总能量

-46.9222

电子结构

间接带隙

0.0000

直接带隙

0.0394

费米能级态密度

11.1674

总磁矩

0.3900

μB

其他信息

原型 ID

AB3C5_1064_spg191

分解产物

Sm5(Co2Sn5)2 Sm7Co6Sn23 Sm(Co2Sn3)2

计算时间

2024-09-24 02:34:02.588241

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: agm072615554).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm072615554
data_agm072615554
_cell_length_a     5.19461
_cell_length_b     5.19461
_cell_length_c     8.08677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.97857
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.66667 0.33333 0.77163 1.00000
  Sn3 Sn 0.33333 0.66667 0.22837 1.00000
  Sn4 Sn 0.33333 0.66667 0.77163 1.00000
  Sn5 Sn 0.66667 0.33333 0.22837 1.00000

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