Sm6AgSn3

Alexandria ALEX

Alex-ID: agm003579892 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sm6AgSn3

Alex-ID

agm003579892

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

620.98

Å³

晶胞参数 a

6.2655

晶胞参数 b

8.8823

晶胞参数 c

11.1592

α 角

90.00

β 角

90.78

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm6AgSn3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.2112

eV/atom

形成能

-0.4096

eV/atom

校正后总能量

-94.5941

原始总能量

-94.5940

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.1601

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_289_spg14

分解产物

Sm5Sn3 SmAg

计算时间

2022-03-27 19:57:05.625175

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: agm003579892).

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 agm003579892
data_agm003579892
_cell_length_a     6.26555
_cell_length_b     8.88230
_cell_length_c     11.15925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.78285
_cell_angle_gamma  90.00000
_cell_volume       620.98119
_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 0.60684 0.17116 0.93222 1.00000
  Sm2 Sm 0.60228 0.17710 0.56413 1.00000
  Sm3 Sm 0.63859 0.45140 0.25568 1.00000
  Sm4 Sm 0.36141 0.54860 0.74432 1.00000
  Sm5 Sm 0.39772 0.82290 0.43587 1.00000
  Sm6 Sm 0.39316 0.82884 0.06778 1.00000
  Sm7 Sm 0.10684 0.32884 0.43222 1.00000
  Sm8 Sm 0.10228 0.32290 0.06413 1.00000
  Sm9 Sm 0.13859 0.04860 0.75568 1.00000
  Sm10 Sm 0.86141 0.95140 0.24432 1.00000
  Sm11 Sm 0.89772 0.67710 0.93587 1.00000
  Sm12 Sm 0.89316 0.67116 0.56778 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.59879 0.88217 0.74870 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.40121 0.11783 0.25130 1.00000
  Sn4 Sn 0.09879 0.61783 0.24870 1.00000
  Sn5 Sn 0.00000 0.00000 0.50000 1.00000
  Sn6 Sn 0.90121 0.38217 0.75130 1.00000

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