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Sm6SnSb5

Alexandria ALEX

Alex-ID: agm006122001 · 空间群: C2/m (#12)

基础信息

化学式
Sm6SnSb5
Alex-ID
agm006122001
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
379.04
ų
晶胞参数 a
7.7328
Å
晶胞参数 b
7.7460
Å
晶胞参数 c
7.7523
Å
α 角
60.03
°
β 角
80.37
°
γ 角
70.44
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6SnSb5
Sb
5.00 · 41.7%
Sn
1.00 · 8.3%
Sm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-1.0651
eV/atom
校正后总能量
-65.7369
eV
原始总能量
-65.7369
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
5.1119
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

SmSn SmSb

计算时间

2023-09-08 14:47:38.390363

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: agm006122001).

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 agm006122001
data_agm006122001
_cell_length_a     7.73276
_cell_length_b     7.74597
_cell_length_c     7.75231
_cell_angle_alpha  60.02708
_cell_angle_beta   80.37215
_cell_angle_gamma  70.44144
_cell_volume       379.03527
_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
  Sb1 Sb 0.50000 0.16701 0.66599 1.00000
  Sb2 Sb 1.00000 0.33357 0.33286 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66643 0.66714 1.00000
  Sb5 Sb 0.50000 0.83299 0.33401 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75007 0.08316 0.33524 1.00000
  Sm2 Sm 0.24993 0.58160 0.33524 1.00000
  Sm3 Sm 0.25074 0.25138 0.00000 1.00000
  Sm4 Sm 0.74926 0.74862 1.00000 1.00000
  Sm5 Sm 0.75007 0.41840 0.66476 1.00000
  Sm6 Sm 0.24993 0.91684 0.66476 1.00000
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